N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 580157
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C21H20N6O/c1-14(2)27-18-6-4-3-5-17(18)26-19(27)13-25-21(28)16-11-23-20(24-12-16)15-7-9-22-10-8-15/h3-12,14H,13H2,1-2H3,(H,25,28)
• InChIKey: VQOFWHZOOVZTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.032158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3049216
• LogD (pH = 7.4): 2.3909123
• Log P: 2.392131
• 摩尔折射率: 116.8658 cm^3
• 极化性: 41.960648 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5