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

• ChemBase编号: 356700
• 分子式: C19H12F3N3O2
• 平均质量: 371.3126896
• 单一同位素质量: 371.0881613
• SMILES: c1(c(cc(nc1N)c1c(cc(c(c1)F)F)F)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C19H12F3N3O2/c1-27-18-4-9(2-3-17(18)26)10-6-16(25-19(24)12(10)8-23)11-5-14(21)15(22)7-13(11)20/h2-7,26H,1H3,(H2,24,25)
• InChIKey: BCMZCNNEYPQUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 4.024009
• LogD (pH = 7.4): 4.007949
• Log P: 4.0243716
• 摩尔折射率: 93.6303 cm^3
• 极化性: 36.423954 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
• Acid pKa: 8.81106
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 3.88
• LOG S: -5.49
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4