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

• ChemBase编号: 624398
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H18N6O/c1-25(13-18-24-16-7-3-4-8-17(16)26(18)2)20(27)15-11-22-19(23-12-15)14-6-5-9-21-10-14/h3-12H,13H2,1-2H3
• InChIKey: NTLHCHRGNLORDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7654834
• LogD (pH = 7.4): 1.866009
• Log P: 1.8674395
• 摩尔折射率: 112.5951 cm^3
• 极化性: 40.118057 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.87
• LOG S: -2.56
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4