2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 709130
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c(c2cc(c(c(c2)OC)O)OC)cc(nc1N)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)O)c1ccccc1
• InChI: InChI=1S/C20H17N3O3/c1-25-17-8-13(9-18(26-2)19(17)24)14-10-16(12-6-4-3-5-7-12)23-20(22)15(14)11-21/h3-10,24H,1-2H3,(H2,22,23)
• InChIKey: AQPXGUUZJXIBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-phenylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.242119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4365306
• LogD (pH = 7.4): 3.3806813
• Log P: 3.4385943
• 摩尔折射率: 99.4443 cm^3
• 极化性: 39.974125 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.42
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4