N-methyl-6-{[2-(methylsulfanyl)ethyl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 742058
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C(=O)(c1cnc(NCCSC)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CSCCNc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H22N4OS/c1-24(14-17-9-7-15-5-3-4-6-18(15)23-17)20(25)16-8-10-19(22-13-16)21-11-12-26-2/h3-10,13H,11-12,14H2,1-2H3,(H,21,22)
• InChIKey: NPBUGDJPKRALJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7458594
• LogD (pH = 7.4): 2.8748496
• Log P: 2.8767703
• 摩尔折射率: 108.4178 cm^3
• 极化性: 41.892586 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6