N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 601289
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(n(c2c1cc(CNC(=O)c1c(nc(nc1)c1cnccc1)O)cc2)C)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H18N6O2/c1-12-24-16-8-13(5-6-17(16)26(12)2)9-23-19(27)15-11-22-18(25-20(15)28)14-4-3-7-21-10-14/h3-8,10-11H,9H2,1-2H3,(H,23,27)(H,22,25,28)
• InChIKey: STZUBOCBYXSORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.747038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9977965
• LogD (pH = 7.4): 2.647834
• Log P: 2.6703944
• 摩尔折射率: 115.1065 cm^3
• 极化性: 40.63471 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4