2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 493714
• 分子式: C19H14FN3O3
• 平均质量: 351.3311632
• 单一同位素质量: 351.10191954
• SMILES: c1(c(c2cc(c(c(c2)OC)O)F)cc(nc1N)c1ccc(cc1)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)c(c(c1)OC)O)c1ccc(cc1)O
• InChI: InChI=1S/C19H14FN3O3/c1-26-17-7-11(6-15(20)18(17)25)13-8-16(23-19(22)14(13)9-21)10-2-4-12(24)5-3-10/h2-8,24-25H,1H3,(H2,22,23)
• InChIKey: UYNZIACGMKEMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-6-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.9127617
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4321885
• LogD (pH = 7.4): 3.3178432
• Log P: 3.4354022
• 摩尔折射率: 95.1784 cm^3
• 极化性: 37.67113 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: 2.88
• LOG S: -3.91
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3