2-(4-hydroxyphenyl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 765221
• 分子式: C14H12N2O
• 平均质量: 224.25788
• 单一同位素质量: 224.09496301
• SMILES: c1(c(nc(cc1C)C)c1ccc(cc1)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1c1ccc(cc1)O)C
• InChI: InChI=1S/C14H12N2O/c1-9-7-10(2)16-14(13(9)8-15)11-3-5-12(17)6-4-11/h3-7,17H,1-2H3
• InChIKey: WVZCKJJUPJNXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(4-hydroxyphenyl)-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(4-hydroxyphenyl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.565165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9845116
• LogD (pH = 7.4): 2.9574246
• Log P: 2.9859715
• 摩尔折射率: 66.0005 cm^3
• 极化性: 26.380014 Å^3
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.55
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 1