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

• ChemBase编号: 347880
• 分子式: C20H14F3N3O2
• 平均质量: 385.3392696
• 单一同位素质量: 385.10381136
• SMILES: c1(c(c(nc(c1)c1cc(c(c(c1)F)F)F)N)C#N)c1c(c(OC)ccc1)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1OC)OC)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H14F3N3O2/c1-27-17-5-3-4-11(19(17)28-2)12-8-16(26-20(25)13(12)9-24)10-6-14(21)18(23)15(22)7-10/h3-8H,1-2H3,(H2,25,26)
• InChIKey: GWUDHLZPHFNDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.184109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1699553
• LogD (pH = 7.4): 4.1702614
• Log P: 4.1702657
• 摩尔折射率: 98.1126 cm^3
• 极化性: 38.32512 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.52
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4