2-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 555832
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)NCc1nc([nH]c(=O)c1)C)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2c1ccccc1)C)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C21H19N5O2/c1-13-23-16(11-20(27)24-13)12-22-21(28)15-8-9-19-18(10-15)25-14(2)26(19)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3,(H,22,28)(H,23,24,27)
• InChIKey: KWSCZGGIFJBYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-1-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.279346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3836478
• LogD (pH = 7.4): 1.4963837
• Log P: 1.5031755
• 摩尔折射率: 116.8291 cm^3
• 极化性: 41.532227 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4