2-(dimethylamino)-N-methyl-6-(2-methylphenyl)-N-(2-phenylethyl)pyridine-3-carboxamide

• ChemBase编号: 496645
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H27N3O/c1-18-10-8-9-13-20(18)22-15-14-21(23(25-22)26(2)3)24(28)27(4)17-16-19-11-6-5-7-12-19/h5-15H,16-17H2,1-4H3
• InChIKey: HVGPPMCYZNUFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-6-(2-methylphenyl)-N-(2-phenylethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-6-(2-methylphenyl)-N-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-methyl-6-(2-methylphenyl)-N-(2-phenylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2807326
• LogD (pH = 7.4): 5.31524
• Log P: 5.3156986
• 摩尔折射率: 116.688 cm^3
• 极化性: 44.992393 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.0
• LOG S: -6.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5