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

• ChemBase编号: 625857
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(n(c2c1cc(CNC(=O)c1cnc(nc1)Nc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H20N6O/c1-14-25-18-10-15(8-9-19(18)27(14)2)11-22-20(28)16-12-23-21(24-13-16)26-17-6-4-3-5-7-17/h3-10,12-13H,11H2,1-2H3,(H,22,28)(H,23,24,26)
• InChIKey: RENPQNJXMOEJCF-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]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.74475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9412172
• LogD (pH = 7.4): 2.578281
• Log P: 2.6002357
• 摩尔折射率: 107.9901 cm^3
• 极化性: 41.378628 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5