2-{[2-(dimethylamino)ethyl](methyl)amino}-N-(2-methylpropyl)-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 650413
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(c(C(=O)NCC(C)C)ccc(n1)c1ccc(SC)cc1)N(CCN(C)C)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N(CCN(C)C)C)C(=O)NCC(C)C
• InChI: InChI=1S/C22H32N4OS/c1-16(2)15-23-22(27)19-11-12-20(17-7-9-18(28-6)10-8-17)24-21(19)26(5)14-13-25(3)4/h7-12,16H,13-15H2,1-6H3,(H,23,27)
• InChIKey: VTPKCKBHJPARBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)ethyl](methyl)amino}-N-(2-methylpropyl)-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-{[2-(dimethylamino)ethyl](methyl)amino}-N-(2-methylpropyl)-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• 别名: 2-[[2-(dimethylamino)ethyl](methyl)amino]-N-isobutyl-6-[4-(methylthio)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.340027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.446021
• LogD (pH = 7.4): 3.164331
• Log P: 4.4566317
• 摩尔折射率: 121.9047 cm^3
• 极化性: 47.37476 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.55
• LOG S: -5.21
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6