N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 630766
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1nc(cc(c1)C)C)C)c2
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccc2c(c1)ncn2C)C
• InChI: InChI=1S/C18H20N4O/c1-12-7-13(2)20-15(8-12)10-21(3)18(23)14-5-6-17-16(9-14)19-11-22(17)4/h5-9,11H,10H2,1-4H3
• InChIKey: MXPHTBLQPYEYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5865489
• LogD (pH = 7.4): 2.0062258
• Log P: 2.0142367
• 摩尔折射率: 90.3032 cm^3
• 极化性: 35.15268 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3