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

• ChemBase编号: 394131
• 分子式: C19H14FN3O3
• 平均质量: 351.3311632
• 单一同位素质量: 351.10191954
• SMILES: c1(c(cc(nc1N)c1c(cc(cc1)OC)F)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(N)c(c(c1)c1ccc(c(c1)O)O)C#N
• InChI: InChI=1S/C19H14FN3O3/c1-26-11-3-4-12(15(20)7-11)16-8-13(14(9-21)19(22)23-16)10-2-5-17(24)18(25)6-10/h2-8,24-25H,1H3,(H2,22,23)
• InChIKey: MPXVBYMGWJDRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358529
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4345758
• LogD (pH = 7.4): 3.3903909
• Log P: 3.4354022
• 摩尔折射率: 95.1784 cm^3
• 极化性: 37.675583 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.61
• LOG S: -4.53
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3