4-{6-amino-4-[2-(carboxymethoxy)phenyl]-5-cyanopyridin-2-yl}benzoic acid

• ChemBase编号: 449388
• 分子式: C21H15N3O5
• 平均质量: 389.3609
• 单一同位素质量: 389.1011706
• SMILES: c1(c(cc(nc1N)c1ccc(C(=O)O)cc1)c1c(OCC(=O)O)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCC(=O)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H15N3O5/c22-10-16-15(14-3-1-2-4-18(14)29-11-19(25)26)9-17(24-20(16)23)12-5-7-13(8-6-12)21(27)28/h1-9H,11H2,(H2,23,24)(H,25,26)(H,27,28)
• InChIKey: CPTACFYESKYMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-amino-4-[2-(carboxymethoxy)phenyl]-5-cyanopyridin-2-yl}benzoic acid
• IUPAC传统名: 4-{6-amino-4-[2-(carboxymethoxy)phenyl]-5-cyanopyridin-2-yl}benzoic acid
• 别名: 4-{6-amino-4-[2-(carboxymethoxy)phenyl]-5-cyanopyridin-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1066363
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.93311894
• LogD (pH = 7.4): -3.6264112
• Log P: 2.6134512
• 摩尔折射率: 104.341 cm^3
• 极化性: 41.495052 Å^3
• 极化表面积: 146.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.27
• LOG S: -4.7
• 极化表面积: 146.53 Å^2
• 可自由旋转的化学键: 6