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

• ChemBase编号: 526522
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)OCC)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: CCOc1ccc(cc1)c1nc(N)c(c(c1)c1ccc(c(c1)O)O)C#N
• InChI: InChI=1S/C20H17N3O3/c1-2-26-14-6-3-12(4-7-14)17-10-15(16(11-21)20(22)23-17)13-5-8-18(24)19(25)9-13/h3-10,24-25H,2H2,1H3,(H2,22,23)
• InChIKey: VWVRDLWFYSQMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.360091
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.6469307
• LogD (pH = 7.4): 3.6046274
• Log P: 3.6495082
• 摩尔折射率: 99.7106 cm^3
• 极化性: 39.894554 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.58
• LOG S: -4.48
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 4