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

• ChemBase编号: 633473
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c1(c(c(nc(c1C)c1ccc(cc1)O)N)C#N)c1c(OCC(=O)O)cccc1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccccc1OCC(=O)O)C)c1ccc(cc1)O
• InChI: InChI=1S/C21H17N3O4/c1-12-19(15-4-2-3-5-17(15)28-11-18(26)27)16(10-22)21(23)24-20(12)13-6-8-14(25)9-7-13/h2-9,25H,11H2,1H3,(H2,23,24)(H,26,27)
• InChIKey: JTBSKSSVJWHGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4386582
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.29316
• LogD (pH = 7.4): 0.12901461
• Log P: 3.0309389
• 摩尔折射率: 104.1069 cm^3
• 极化性: 41.540657 Å^3
• 极化表面积: 129.46 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: 6
• 质子供体: 3
• Log P: 3.18
• LOG S: -3.94
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5