2-amino-4-(3,4-dimethoxyphenyl)-6-(3-fluorophenyl)pyridine-3-carbonitrile

• ChemBase编号: 752627
• 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)OC)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)OC)c1cccc(c1)F
• InChI: InChI=1S/C20H16FN3O2/c1-25-18-7-6-12(9-19(18)26-2)15-10-17(24-20(23)16(15)11-22)13-4-3-5-14(21)8-13/h3-10H,1-2H3,(H2,23,24)
• InChIKey: GDRROZJEXWIOGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.279703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8836963
• LogD (pH = 7.4): 3.884847
• Log P: 3.8848617
• 摩尔折射率: 97.6798 cm^3
• 极化性: 38.994934 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 4.13
• LOG S: -5.54
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4