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

• ChemBase编号: 784070
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)C)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1ccc(cc1)C
• InChI: InChI=1S/C20H17N3O2/c1-12-3-5-13(6-4-12)17-10-15(16(11-21)20(22)23-17)14-7-8-18(24)19(9-14)25-2/h3-10,24H,1-2H3,(H2,22,23)
• InChIKey: FSBLSTKIZOGEJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1076665
• LogD (pH = 7.4): 4.093325
• Log P: 4.109687
• 摩尔折射率: 98.0223 cm^3
• 极化性: 39.252754 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.18
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3