2-amino-4-(6-fluoro-1-methyl-1H-indol-3-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 542291
• 分子式: C20H14FN5
• 平均质量: 343.3570632
• 单一同位素质量: 343.12332369
• SMILES: c1(c2c(c(nc(c2)c2cnccc2)N)C#N)cn(c2c1ccc(c2)F)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c2c1ccc(c2)F)C)c1cccnc1
• InChI: InChI=1S/C20H14FN5/c1-26-11-17(14-5-4-13(21)7-19(14)26)15-8-18(12-3-2-6-24-10-12)25-20(23)16(15)9-22/h2-8,10-11H,1H3,(H2,23,25)
• InChIKey: CHCITYVNJHUXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-fluoro-1-methyl-1H-indol-3-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-fluoro-1-methylindol-3-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(6-fluoro-1-methyl-1H-indol-3-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.167341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.282104
• LogD (pH = 7.4): 3.3046725
• Log P: 3.3049698
• 摩尔折射率: 98.5797 cm^3
• 极化性: 40.088657 Å^3
• 极化表面积: 80.52 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: 3.71
• LOG S: -5.14
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2