N-methyl-6-[3-(methylsulfanyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 328336
• 分子式: C14H14N2OS
• 平均质量: 258.33876
• 单一同位素质量: 258.08268408
• SMILES: n1c(C(=O)NC)cccc1c1cc(SC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(n1)c1cccc(c1)SC
• InChI: InChI=1S/C14H14N2OS/c1-15-14(17)13-8-4-7-12(16-13)10-5-3-6-11(9-10)18-2/h3-9H,1-2H3,(H,15,17)
• InChIKey: NHNPXGKMYMSZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[3-(methylsulfanyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-6-[3-(methylsulfanyl)phenyl]pyridine-2-carboxamide
• 别名: N-methyl-6-[3-(methylthio)phenyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.785867
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8770292
• LogD (pH = 7.4): 2.8770328
• Log P: 2.877033
• 摩尔折射率: 75.0273 cm^3
• 极化性: 29.9694 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.94
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3