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C21H21N3O6 Timidin, α – [(1-naftalenylmétil)amino]- α -oxo- (ACI)
Nomer pendaptaran CAS
1262015-90-6
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 411.41 | - |
| Kapadetan (diprediksi) | 1,460±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 8.23±0.10 | Suhu Paling Asam: 25 °C |
SMILES Canonical
O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4
Isomerik SMILES
O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO )[C@@H](O)C4
InChI
InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1
Konci InChI
UUDHOSZAWIHGTB-RCCFBDPRSA-N
3 Ngaran séjén pikeun Zat ieu
α -[(1-Naftalenylmétil)amino]- α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 urutan ngaku
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 3.23 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3.23 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3.23 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3.23 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3.23 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 3.19 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.85 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.40 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Sumber Kaayaan Nilai Harta |
| Koc 80,5 pH 1; Suhu: 25 °C (1) ACD |
| Koc 80,5 pH 2; Suhu: 25 °C (1) ACD |
| Koc 80,5 pH 3; Suhu: 25 °C (1) ACD |
| Koc 80,5 pH 4; Suhu: 25 °C (1) ACD |
| Koc 80,4 pH 5; Suhu: 25 °C (1) ACD |
| Koc 79,5 pH 6; Suhu: 25 °C (1) ACD |
| Koc 71,1 pH 7; Suhu: 25 °C (1) ACD |
| Koc 34,9 pH 8; Suhu: 25 °C (1) ACD |
| Koc 6,35 pH 9; Suhu: 25 °C (1) ACD |
| Koc 1,39 pH 10; Suhu: 25 °C (1) ACD |
| logD 0,97 pH 1; Suhu: 25 °C (1) ACD |
| logD 0,97 pH 2; Suhu: 25 °C (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| logD | 0.97 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 0.97 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 0.97 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 0.97 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 0.92 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 0.61 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.13 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -0.79 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 0,973±0,586 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 5,3 x 10-3 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,8 x 10-3 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,012 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,066 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,30 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 5,3 x 10-3 g/L | Cai Unbuffered pH 6,37; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,3 x 10-5 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-5 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-5 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-5 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-5 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-5 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,3 x 10-5 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,4 x 10-5 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-5 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,6 x 10-4 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,4 x 10-4 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 1,3 x 10-5 mol / L | Cai Unbuffered pH 6,37; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 411.41 | ||
| pKa | 8.23±0.10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Suhu Dasar: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,460±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 281,6±3,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 7 | (1) ACD | |
| H Akséptor | 9 | (1) ACD | |
| H Donor | 4 | (1) ACD | |
| H Donor / Akséptor Jumlah | 13 | (1) ACD | |
| logP | 0,973±0,586 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 411.41 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Harta | Nilai | Sumber Kaayaan |
| Wewengkon Permukaan Polar | 128 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
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