2-amino-4-(3,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 515141
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)OC)C)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(c(c1)O)O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H17N3O3/c1-11-18(13-5-8-16(24)17(25)9-13)15(10-21)20(22)23-19(11)12-3-6-14(26-2)7-4-12/h3-9,24-25H,1-2H3,(H2,22,23)
• InChIKey: VJYNQKYQZXCVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.369937
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.8010178
• LogD (pH = 7.4): 3.762163
• Log P: 3.8061216
• 摩尔折射率: 100.0032 cm^3
• 极化性: 39.813892 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: 3.51
• LOG S: -4.42
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3