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

• ChemBase编号: 501505
• 分子式: C15H16N2OS
• 平均质量: 272.36534
• 单一同位素质量: 272.09833414
• SMILES: C(=O)(c1cnc(c2c(SC)cccc2)cc1)N(C)C
• Canonical SMILES: CSc1ccccc1c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C15H16N2OS/c1-17(2)15(18)11-8-9-13(16-10-11)12-6-4-5-7-14(12)19-3/h4-10H,1-3H3
• InChIKey: QYZZLLHRUQWNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7144482
• LogD (pH = 7.4): 2.7148535
• Log P: 2.7148585
• 摩尔折射率: 80.296 cm^3
• 极化性: 31.81477 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 1.75
• LOG S: -2.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3