N-methyl-2-(methylsulfanyl)-N-[1-(pyridin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 599695
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C(=O)(c1c(nccc1)SC)N(C(Cc1ncccc1)C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C16H19N3OS/c1-12(11-13-7-4-5-9-17-13)19(2)16(20)14-8-6-10-18-15(14)21-3/h4-10,12H,11H2,1-3H3
• InChIKey: MXNKOVLISQYAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[1-(pyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[1-(pyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4745688
• LogD (pH = 7.4): 2.517523
• Log P: 2.5181007
• 摩尔折射率: 86.897 cm^3
• 极化性: 33.227978 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5