2-amino-4-(2-chloro-4-hydroxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 580824
• 分子式: C18H13ClN4O2
• 平均质量: 352.77442
• 单一同位素质量: 352.07270336
• SMILES: c1(c(c2c(cc(cc2)O)Cl)cc(nc1N)c1cnc(cc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1Cl)O)c1ccc(nc1)OC
• InChI: InChI=1S/C18H13ClN4O2/c1-25-17-5-2-10(9-22-17)16-7-13(14(8-20)18(21)23-16)12-4-3-11(24)6-15(12)19/h2-7,9,24H,1H3,(H2,21,23)
• InChIKey: LRIWLWRNNOCYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-chloro-4-hydroxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-chloro-4-hydroxyphenyl)-6-(6-methoxypyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(2-chloro-4-hydroxyphenyl)-6'-methoxy-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.7355194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5740001
• LogD (pH = 7.4): 3.4134727
• Log P: 3.5770955
• 摩尔折射率: 95.9425 cm^3
• 极化性: 38.405113 Å^3
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.75
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3