2-(dimethylamino)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 762314
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(nc(c2c(C)cccc2)ccc1C(=O)NCc1nc2c(n1C)cccc2)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H25N5O/c1-16-9-5-6-10-17(16)19-14-13-18(23(27-19)28(2)3)24(30)25-15-22-26-20-11-7-8-12-21(20)29(22)4/h5-14H,15H2,1-4H3,(H,25,30)
• InChIKey: XXJPEDHEWIHYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-(2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-6-(2-methylphenyl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-(2-methylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.246754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2566395
• LogD (pH = 7.4): 4.3846593
• Log P: 4.386462
• 摩尔折射率: 120.1705 cm^3
• 极化性: 47.376076 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 4.91
• LOG S: -6.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4