2-(dimethylamino)-6-(2-methylphenyl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 508195
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(nc(c2c(C)cccc2)ccc1C(=O)NCc1sccc1)N(C)C
• Canonical SMILES: CN(c1nc(ccc1C(=O)NCc1cccs1)c1ccccc1C)C
• InChI: InChI=1S/C20H21N3OS/c1-14-7-4-5-9-16(14)18-11-10-17(19(22-18)23(2)3)20(24)21-13-15-8-6-12-25-15/h4-12H,13H2,1-3H3,(H,21,24)
• InChIKey: KTPLXDOUBNMUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6807427
• LogD (pH = 7.4): 4.715777
• Log P: 4.716243
• 摩尔折射率: 103.9262 cm^3
• 极化性: 39.89416 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 5.12
• LOG S: -6.22
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4