2-amino-4-(3,4-dihydroxyphenyl)-6-(3-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 697686
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(c(cc(nc1N)c1cc(ccc1)C)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1cccc(c1)C
• InChI: InChI=1S/C19H15N3O2/c1-11-3-2-4-13(7-11)16-9-14(15(10-20)19(21)22-16)12-5-6-17(23)18(24)8-12/h2-9,23-24H,1H3,(H2,21,22)
• InChIKey: VFNOGFDHZVXGOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.360017
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.9616373
• LogD (pH = 7.4): 3.9189103
• Log P: 3.963793
• 摩尔折射率: 93.54 cm^3
• 极化性: 37.331894 Å^3
• 极化表面积: 103.16 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: 3
• Log P: 3.7
• LOG S: -4.36
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 2