4-[2-amino-3-cyano-6-(6-methoxypyridin-3-yl)pyridin-4-yl]benzoic acid

• ChemBase编号: 480109
• 分子式: C19H14N4O3
• 平均质量: 346.33946
• 单一同位素质量: 346.10659033
• SMILES: c1(c(nc(cc1c1ccc(C(=O)O)cc1)c1cnc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cn1)c1nc(N)c(c(c1)c1ccc(cc1)C(=O)O)C#N
• InChI: InChI=1S/C19H14N4O3/c1-26-17-7-6-13(10-22-17)16-8-14(15(9-20)18(21)23-16)11-2-4-12(5-3-11)19(24)25/h2-8,10H,1H3,(H2,21,23)(H,24,25)
• InChIKey: LBRFFITUZGLIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(6-methoxypyridin-3-yl)pyridin-4-yl]benzoic acid
• IUPAC传统名: 4-[2-amino-3-cyano-6-(6-methoxypyridin-3-yl)pyridin-4-yl]benzoic acid
• 别名: 4-(6-amino-5-cyano-6'-methoxy-2,3'-bipyridin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409265
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4322361
• LogD (pH = 7.4): -0.21974298
• Log P: 2.7126102
• 摩尔折射率: 96.413 cm^3
• 极化性: 38.25452 Å^3
• 极化表面积: 122.12 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: 2
• Log P: 3.6
• LOG S: -5.07
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 4