N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 643987
• 分子式: C20H16N8O
• 平均质量: 384.39404
• 单一同位素质量: 384.14470717
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCc1c(n2cnc3c2cccc3)nccc1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H16N8O/c1-13-8-10-27-18(25-26-20(27)24-13)19(29)22-11-14-5-4-9-21-17(14)28-12-23-15-6-2-3-7-16(15)28/h2-10,12H,11H2,1H3,(H,22,29)
• InChIKey: ITQMXOAURSULSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55456537
• LogD (pH = 7.4): 0.6969967
• Log P: 0.6992256
• 摩尔折射率: 119.7229 cm^3
• 极化性: 40.59546 Å^3
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.11
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4