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

• ChemBase编号: 357995
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(c(C(=O)NCc2ccc(cc2)OC)ccc(n1)c1ccc(SC)cc1)N(CCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(nc1N(CCN(C)C)C)c1ccc(cc1)SC
• InChI: InChI=1S/C26H32N4O2S/c1-29(2)16-17-30(3)25-23(26(31)27-18-19-6-10-21(32-4)11-7-19)14-15-24(28-25)20-8-12-22(33-5)13-9-20/h6-15H,16-18H2,1-5H3,(H,27,31)
• InChIKey: OBQDVOOISZPTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7686579
• LogD (pH = 7.4): 3.487
• Log P: 4.7791305
• 摩尔折射率: 139.2363 cm^3
• 极化性: 53.953346 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.98
• LOG S: -5.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7