2-amino-4-(3,4-dihydroxyphenyl)-6-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 816697
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(c(cc(nc1N)c1c(ccc(c1)OC)OC)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: COc1ccc(c(c1)c1nc(N)c(c(c1)c1ccc(c(c1)O)O)C#N)OC
• InChI: InChI=1S/C20H17N3O4/c1-26-12-4-6-19(27-2)14(8-12)16-9-13(15(10-21)20(22)23-16)11-3-5-17(24)18(25)7-11/h3-9,24-25H,1-2H3,(H2,22,23)
• InChIKey: UHVWSWICBNMWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2,5-dimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.3586235
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.134201
• LogD (pH = 7.4): 3.0900269
• Log P: 3.135029
• 摩尔折射率: 101.4252 cm^3
• 极化性: 40.55438 Å^3
• 极化表面积: 121.62 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: 2.72
• LOG S: -3.86
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 4