2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 496995
• 分子式: C19H14ClN3O3
• 平均质量: 367.78576
• 单一同位素质量: 367.072369
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)O)OC)c1cc(c(cc1)O)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)Cl)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H14ClN3O3/c1-26-18-7-11(3-5-17(18)25)15-8-12(13(9-21)19(22)23-15)10-2-4-16(24)14(20)6-10/h2-8,24-25H,1H3,(H2,22,23)
• InChIKey: UOZSTURHRMJYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 6.8046174
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.874121
• LogD (pH = 7.4): 3.2066069
• Log P: 3.896745
• 摩尔折射率: 99.7668 cm^3
• 极化性: 39.90631 Å^3
• 极化表面积: 112.39 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: 3
• Log P: 3.15
• LOG S: -4.26
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3