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

• ChemBase编号: 323873
• 分子式: C21H11F3N4
• 平均质量: 376.3340496
• 单一同位素质量: 376.09358103
• SMILES: c1(c(c(nc(c1)c1cc(c(c(c1)F)F)F)N)C#N)c1c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc2c1ccnc2)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C21H11F3N4/c22-17-6-12(7-18(23)20(17)24)19-8-15(16(9-25)21(26)28-19)14-3-1-2-11-10-27-5-4-13(11)14/h1-8,10H,(H2,26,28)
• InChIKey: LRVKHAGZDHAGCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.250051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.170722
• LogD (pH = 7.4): 4.2561774
• Log P: 4.2574124
• 摩尔折射率: 99.4795 cm^3
• 极化性: 39.850834 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.8
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2