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

• ChemBase编号: 746128
• 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)c1cnccc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C16H19N9S/c1-25-16(22-23-24-25)26-8-7-19-15-12-4-6-18-10-13(12)20-14(21-15)11-3-2-5-17-9-11/h2-3,5,9,18H,4,6-8,10H2,1H3,(H,19,20,21)
• InChIKey: OOSRYJQOQJSQOS-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-3-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-3-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-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.747969
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2717282
• LogD (pH = 7.4): 0.4917614
• Log P: 1.2853227
• 摩尔折射率: 126.5202 cm^3
• 极化性: 38.48994 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: -0.16
• LOG S: -2.06
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 6