4-[2-amino-3-cyano-5-methyl-6-(5-methylthiophen-2-yl)pyridin-4-yl]benzamide

• ChemBase编号: 734197
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: n1c(c2sc(cc2)C)c(c(c(c1N)C#N)c1ccc(C(=O)N)cc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C(=O)N)C)c1ccc(s1)C
• InChI: InChI=1S/C19H16N4OS/c1-10-3-8-15(25-10)17-11(2)16(14(9-20)18(21)23-17)12-4-6-13(7-5-12)19(22)24/h3-8H,1-2H3,(H2,21,23)(H2,22,24)
• InChIKey: CZRGBUCGEOMMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-5-methyl-6-(5-methylthiophen-2-yl)pyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-5-methyl-6-(5-methylthiophen-2-yl)pyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-5-methyl-6-(5-methyl-2-thienyl)pyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.3410425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8443098
• LogD (pH = 7.4): 3.8445694
• Log P: 3.8445728
• 摩尔折射率: 100.6028 cm^3
• 极化性: 39.336407 Å^3
• 极化表面积: 105.79 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: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.23
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 3