N-methyl-2-(methylsulfanyl)-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 630794
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H17N3OS/c1-21(18(22)15-8-5-11-20-17(15)23-2)12-13-6-3-9-16-14(13)7-4-10-19-16/h3-11H,12H2,1-2H3
• InChIKey: CKVCHYUYDKUQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-2-(methylthio)-N-(5-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.140009
• LogD (pH = 7.4): 3.1581318
• Log P: 3.1583683
• 摩尔折射率: 94.3792 cm^3
• 极化性: 37.07954 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4