5-cyano-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 482454
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc(C#N)c(=O)[nH]c1C)C
• InChI: InChI=1S/C17H17N3O2S/c1-11-15(8-13(9-18)16(21)19-11)17(22)20(2)10-12-5-4-6-14(7-12)23-3/h4-8H,10H2,1-3H3,(H,19,21)
• InChIKey: NYZBWIUZFDHXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N,2-dimethyl-N-[3-(methylthio)benzyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.875203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4430972
• LogD (pH = 7.4): 0.9610973
• Log P: 1.4589468
• 摩尔折射率: 93.9043 cm^3
• 极化性: 34.676224 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.6
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4