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

• ChemBase编号: 727290
• 分子式: C19H11F4N3O2
• 平均质量: 389.3031528
• 单一同位素质量: 389.07873949
• SMILES: c1(c(cc(nc1N)c1c(C(F)(F)F)cc(cc1)F)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C19H11F4N3O2/c20-10-2-3-11(14(6-10)19(21,22)23)15-7-12(13(8-24)18(25)26-15)9-1-4-16(27)17(28)5-9/h1-7,27-28H,(H2,25,26)
• InChIKey: TUIPWBXAHFSGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4699
• LogD (pH = 7.4): 4.426001
• Log P: 4.470922
• 摩尔折射率: 94.6889 cm^3
• 极化性: 36.184475 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: 3.98
• LOG S: -5.12
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 3