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

• ChemBase编号: 722565
• 分子式: C19H12F3N3O2
• 平均质量: 371.3126896
• 单一同位素质量: 371.0881613
• SMILES: c1(c(c2cc(c(c(c2)OC)O)F)cc(nc1N)c1cc(c(cc1)F)F)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)c(c(c1)OC)O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H12F3N3O2/c1-27-17-6-10(5-15(22)18(17)26)11-7-16(25-19(24)12(11)8-23)9-2-3-13(20)14(21)4-9/h2-7,26H,1H3,(H2,24,25)
• InChIKey: MFDGDQONZKMOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.949658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.021797
• LogD (pH = 7.4): 3.917493
• Log P: 4.0243716
• 摩尔折射率: 93.6303 cm^3
• 极化性: 36.41982 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.18
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3