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

• ChemBase编号: 654586
• 分子式: C23H28N4OS2
• 平均质量: 440.62462
• 单一同位素质量: 440.17045354
• SMILES: c1(c(C(=O)NCc2sccc2)ccc(n1)c1ccc(SC)cc1)N(CCN(C)C)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N(CCN(C)C)C)C(=O)NCc1cccs1
• InChI: InChI=1S/C23H28N4OS2/c1-26(2)13-14-27(3)22-20(23(28)24-16-19-6-5-15-30-19)11-12-21(25-22)17-7-9-18(29-4)10-8-17/h5-12,15H,13-14,16H2,1-4H3,(H,24,28)
• InChIKey: HGEPMFBKRARITN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8392327
• LogD (pH = 7.4): 3.5575805
• Log P: 4.849683
• 摩尔折射率: 129.663 cm^3
• 极化性: 50.067554 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: 5.71
• LOG S: -5.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7