2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 336405
• 分子式: C18H13ClN4O
• 平均质量: 336.77502
• 单一同位素质量: 336.07778874
• SMILES: c1(c(cc(nc1N)c1ncc(cc1)C)c1cc(c(cc1)O)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)Cl)O)c1ccc(cn1)C
• InChI: InChI=1S/C18H13ClN4O/c1-10-2-4-15(22-9-10)16-7-12(13(8-20)18(21)23-16)11-3-5-17(24)14(19)6-11/h2-7,9,24H,1H3,(H2,21,23)
• InChIKey: XKHUPQLNFPIMRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8013105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0155625
• LogD (pH = 7.4): 3.355397
• Log P: 4.039581
• 摩尔折射率: 93.835 cm^3
• 极化性: 37.675785 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.32
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 2