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

• ChemBase编号: 704360
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H18N6O2/c1-25-16-6-5-13(8-17(16)26(2)20(25)28)9-24-19(27)15-11-22-18(23-12-15)14-4-3-7-21-10-14/h3-8,10-12H,9H2,1-2H3,(H,24,27)
• InChIKey: PBWFRXDEFVSWPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.053032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6736059
• LogD (pH = 7.4): 1.6818194
• Log P: 1.6819264
• 摩尔折射率: 114.7328 cm^3
• 极化性: 39.310623 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 4