2-{4-[2-amino-3-cyano-6-(4-hydroxyphenyl)-5-methylpyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 386130
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(nc(c(c1c1ccc(OCC(=O)N)cc1)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)OCC(=O)N)C)c1ccc(cc1)O
• InChI: InChI=1S/C21H18N4O3/c1-12-19(13-4-8-16(9-5-13)28-11-18(23)27)17(10-22)21(24)25-20(12)14-2-6-15(26)7-3-14/h2-9,26H,11H2,1H3,(H2,23,27)(H2,24,25)
• InChIKey: WSGGCUQBNGZTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-3-cyano-6-(4-hydroxyphenyl)-5-methylpyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[2-amino-3-cyano-6-(4-hydroxyphenyl)-5-methylpyridin-4-yl]phenoxy}acetamide
• 别名: 2-{4-[2-amino-3-cyano-6-(4-hydroxyphenyl)-5-methylpyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 9.016382
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7752163
• LogD (pH = 7.4): 2.7703414
• Log P: 2.7807276
• 摩尔折射率: 105.9291 cm^3
• 极化性: 42.24438 Å^3
• 极化表面积: 135.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 135.25 Å^2
• 可自由旋转的化学键: 5