4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methylpyridin-4-yl]benzamide

• ChemBase编号: 831940
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(nc(c(c1c1ccc(C(=O)N)cc1)C)c1ccc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cc1)c1nc(N)c(c(c1C)c1ccc(cc1)C(=O)N)C#N
• InChI: InChI=1S/C21H18N4O2/c1-12-18(13-3-5-15(6-4-13)21(24)26)17(11-22)20(23)25-19(12)14-7-9-16(27-2)10-8-14/h3-10H,1-2H3,(H2,23,25)(H2,24,26)
• InChIKey: FXCZFOIZMXSGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methylpyridin-4-yl]benzamide
• IUPAC传统名: 4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methylpyridin-4-yl]benzamide
• 别名: 4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methylpyridin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.34263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2607512
• LogD (pH = 7.4): 3.263853
• Log P: 3.2638927
• 摩尔折射率: 105.1198 cm^3
• 极化性: 41.448784 Å^3
• 极化表面积: 115.02 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.91
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 4