2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 502122
• 分子式: C18H10F4N4
• 平均质量: 358.2924128
• 单一同位素质量: 358.08415922
• SMILES: c1(c(nc(cc1c1cnccc1)c1cc(C(F)(F)F)cc(c1)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H10F4N4/c19-13-5-11(4-12(6-13)18(20,21)22)16-7-14(10-2-1-3-25-9-10)15(8-23)17(24)26-16/h1-7,9H,(H2,24,26)
• InChIKey: LTTJFIHXISIAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.220623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8164244
• LogD (pH = 7.4): 3.8597913
• Log P: 3.8603802
• 摩尔折射率: 88.5702 cm^3
• 极化性: 34.02518 Å^3
• 极化表面积: 75.59 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.64
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3