N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 373901
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H17N3OS2/c1-10-12(20-9-16-10)6-8-17(2)14(18)11-5-4-7-15-13(11)19-3/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: OUHOMRIHSADYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2113724
• LogD (pH = 7.4): 2.2119696
• Log P: 2.2119772
• 摩尔折射率: 84.9073 cm^3
• 极化性: 31.836689 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: 1.33
• LOG S: -2.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5