4-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 745967
• 分子式: C14H14N8O2S
• 平均质量: 358.37836
• 单一同位素质量: 358.09604273
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H14N8O2S/c1-22-14(19-20-21-22)25-7-6-16-12(23)10-8-17-11(18-13(10)24)9-2-4-15-5-3-9/h2-5,8H,6-7H2,1H3,(H,16,23)(H,17,18,24)
• InChIKey: NANQHAUPABTIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782139
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3958188
• LogD (pH = 7.4): 1.3972998
• Log P: 1.3974961
• 摩尔折射率: 116.247 cm^3
• 极化性: 34.641006 Å^3
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.14
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 6