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

• ChemBase编号: 522200
• 分子式: C18H12ClN3O2
• 平均质量: 337.75978
• 单一同位素质量: 337.06180432
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)Cl)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H12ClN3O2/c19-12-4-1-10(2-5-12)15-8-13(14(9-20)18(21)22-15)11-3-6-16(23)17(24)7-11/h1-8,23-24H,(H2,21,22)
• InChIKey: JFGGYUDGKYPCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.360029
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.0522785
• LogD (pH = 7.4): 4.009535
• Log P: 4.054416
• 摩尔折射率: 93.3036 cm^3
• 极化性: 37.381145 Å^3
• 极化表面积: 103.16 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: 3
• Log P: 3.81
• LOG S: -4.6
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 2