2-amino-4-(4-cyanophenyl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 540086
• 分子式: C20H14N4O
• 平均质量: 326.35136
• 单一同位素质量: 326.11676109
• SMILES: c1(c(nc(c(c1c1ccc(C#N)cc1)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C#N)C)c1ccc(cc1)O
• InChI: InChI=1S/C20H14N4O/c1-12-18(14-4-2-13(10-21)3-5-14)17(11-22)20(23)24-19(12)15-6-8-16(25)9-7-15/h2-9,25H,1H3,(H2,23,24)
• InChIKey: GGZUVARBYSCMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.016298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1195416
• LogD (pH = 7.4): 4.113087
• Log P: 4.1234546
• 摩尔折射率: 97.2807 cm^3
• 极化性: 38.57176 Å^3
• 极化表面积: 106.72 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: 2
• Log P: 3.63
• LOG S: -4.36
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 2