N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 347785
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(c2c(CNC(=O)c3c(=O)[nH]c(nc3)C(C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H20N6O2/c1-13(2)18-23-11-15(21(29)26-18)20(28)24-10-14-6-5-9-22-19(14)27-12-25-16-7-3-4-8-17(16)27/h3-9,11-13H,10H2,1-2H3,(H,24,28)(H,23,26,29)
• InChIKey: QDWNBGVJAXXOKV-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}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.95326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8627685
• LogD (pH = 7.4): 1.9947371
• Log P: 2.0075657
• 摩尔折射率: 118.0176 cm^3
• 极化性: 42.09238 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.71
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5