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

• ChemBase编号: 483685
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(cc(nc1N)C(CC)(C)C)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1ccc(c(c1)O)O)C#N)(C)C
• InChI: InChI=1S/C17H19N3O2/c1-4-17(2,3)15-8-11(12(9-18)16(19)20-15)10-5-6-13(21)14(22)7-10/h5-8,21-22H,4H2,1-3H3,(H2,19,20)
• InChIKey: IEKGPJUBHLLYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(1,1-dimethylpropyl)nicotinonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 3.66
• LOG S: -4.18

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.36664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7832913
• LogD (pH = 7.4): 3.748437
• Log P: 3.792771
• 摩尔折射率: 86.6295 cm^3
• 极化性: 33.693935 Å^3
• 极化表面积: 103.16 Å^2