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

• ChemBase编号: 479862
• 分子式: C19H11F4N3O2
• 平均质量: 389.3031528
• 单一同位素质量: 389.07873949
• SMILES: c1(c(cc(nc1N)c1cc(C(F)(F)F)cc(c1)F)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H11F4N3O2/c20-12-4-10(3-11(6-12)19(21,22)23)15-7-13(14(8-24)18(25)26-15)9-1-2-16(27)17(28)5-9/h1-7,27-28H,(H2,25,26)
• InChIKey: UKPNGEMLGDUDJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359842
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4692736
• LogD (pH = 7.4): 4.4260287
• Log P: 4.470922
• 摩尔折射率: 94.6889 cm^3
• 极化性: 36.183613 Å^3
• 极化表面积: 103.16 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: 3
• Log P: 4.07
• LOG S: -5.2
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 3