N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 551795
• 分子式: C16H19N9S
• 平均质量: 369.44736
• 单一同位素质量: 369.14841265
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc2c1CCNC2)c1ncccc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C16H19N9S/c1-25-16(22-23-24-25)26-9-8-19-14-11-5-7-17-10-13(11)20-15(21-14)12-4-2-3-6-18-12/h2-4,6,17H,5,7-10H2,1H3,(H,19,20,21)
• InChIKey: IWSDPVFBSUHICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.529896
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8596836
• LogD (pH = 7.4): 0.8951192
• Log P: 1.6724359
• 摩尔折射率: 126.1482 cm^3
• 极化性: 38.496384 Å^3
• 极化表面积: 106.33 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: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.05
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 6