4-hydroxy-N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 744862
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)C)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C20H18N6O2/c1-12-5-6-15-16(8-12)24-17(23-15)11-26(2)20(28)14-10-22-18(25-19(14)27)13-4-3-7-21-9-13/h3-10H,11H2,1-2H3,(H,23,24)(H,22,25,27)
• InChIKey: SAJYXZZBKLOXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.692508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9331746
• LogD (pH = 7.4): 3.125239
• Log P: 3.1285841
• 摩尔折射率: 115.034 cm^3
• 极化性: 40.718437 Å^3
• 极化表面积: 107.89 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: 2
• Log P: 1.31
• LOG S: -3.05
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4