2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 863771
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(c(c2cc(c(c(c2)OC)O)OC)cc(nc1N)c1ncc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)O)c1ccc(cn1)C
• InChI: InChI=1S/C20H18N4O3/c1-11-4-5-15(23-10-11)16-8-13(14(9-21)20(22)24-16)12-6-17(26-2)19(25)18(7-12)27-3/h4-8,10,25H,1-3H3,(H2,22,24)
• InChIKey: OIQWYUFZZKIUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.236047
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1164346
• LogD (pH = 7.4): 3.061498
• Log P: 3.1201937
• 摩尔折射率: 101.9566 cm^3
• 极化性: 40.827717 Å^3
• 极化表面积: 114.28 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: 1.95
• LOG S: -3.77
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 4