N-(2-methylpropyl)-2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 834224
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C17H21N3OS/c1-13(2)11-20(12-14-7-4-5-9-18-14)17(21)15-8-6-10-19-16(15)22-3/h4-10,13H,11-12H2,1-3H3
• InChIKey: WDUPABOAIOVVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-2-(methylsulfanyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-isobutyl-2-(methylthio)-N-(pyridin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.090868
• LogD (pH = 7.4): 3.1085854
• Log P: 3.1088161
• 摩尔折射率: 91.523 cm^3
• 极化性: 35.06873 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.6
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6