2-{3-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid

• ChemBase编号: 668573
• 分子式: C23H18N4O3
• 平均质量: 398.41402
• 单一同位素质量: 398.13789046
• SMILES: n1(cc(c2nc(c(c(c2)c2ccc(cc2)O)C#N)N)c2c1cccc2)C(C(=O)O)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1cn(c2c1cccc2)C(C(=O)O)C
• InChI: InChI=1S/C23H18N4O3/c1-13(23(29)30)27-12-19(16-4-2-3-5-21(16)27)20-10-17(18(11-24)22(25)26-20)14-6-8-15(28)9-7-14/h2-10,12-13,28H,1H3,(H2,25,26)(H,29,30)
• InChIKey: MQYZTOOHVMILGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid
• IUPAC传统名: 2-{3-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]indol-1-yl}propanoic acid
• 别名: 2-{3-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]-1H-indol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9116626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5015857
• LogD (pH = 7.4): 0.8852496
• Log P: 3.8979523
• 摩尔折射率: 113.0796 cm^3
• 极化性: 46.19614 Å^3
• 极化表面积: 125.16 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: 5
• 质子供体: 3
• Log P: 3.9
• LOG S: -4.72
• 极化表面积: 125.16 Å^2
• 可自由旋转的化学键: 4