2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(3-fluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 683059
• 分子式: C20H16FN3O2
• 平均质量: 349.3583432
• 单一同位素质量: 349.12265499
• SMILES: c1(c(cc(nc1N)c1cc(F)ccc1)c1cc(c(cc1)O)OCC)C#N
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(nc(c1C#N)N)c1cccc(c1)F
• InChI: InChI=1S/C20H16FN3O2/c1-2-26-19-9-12(6-7-18(19)25)15-10-17(24-20(23)16(15)11-22)13-4-3-5-14(21)8-13/h3-10,25H,2H2,1H3,(H2,23,24)
• InChIKey: GJPYOQPYRUCLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(3-fluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(3-fluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-(3-fluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.800176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.094383
• LogD (pH = 7.4): 4.078932
• Log P: 4.0957756
• 摩尔折射率: 97.9461 cm^3
• 极化性: 38.92151 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.39
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4