4-[2-amino-3-cyano-6-(2-methylphenyl)pyridin-4-yl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 843266
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: S(=O)(=O)(c1ccc(c2c(c(nc(c2)c2c(C)cccc2)N)C#N)cc1)NC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)S(=O)(=O)NC)c1ccccc1C
• InChI: InChI=1S/C20H18N4O2S/c1-13-5-3-4-6-16(13)19-11-17(18(12-21)20(22)24-19)14-7-9-15(10-8-14)27(25,26)23-2/h3-11,23H,1-2H3,(H2,22,24)
• InChIKey: NOOQLPNEMMXHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(2-methylphenyl)pyridin-4-yl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(2-methylphenyl)pyridin-4-yl]-N-methylbenzenesulfonamide
• 别名: 4-[2-amino-3-cyano-6-(2-methylphenyl)pyridin-4-yl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.10162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.400094
• LogD (pH = 7.4): 3.3998597
• Log P: 3.4006305
• 摩尔折射率: 106.6328 cm^3
• 极化性: 43.205616 Å^3
• 极化表面积: 108.87 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: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.41
• 极化表面积: 108.87 Å^2
• 可自由旋转的化学键: 3