8-(trifluoromethyl)-9H-purine

• ChemBase编号: 806582
• 分子式: C6H3F3N4
• 平均质量: 188.1100296
• 单一同位素质量: 188.03098078
• SMILES: c1(nc2cncnc2[nH]1)C(F)(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)ncnc2)(F)F
• InChI: InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)
• InChIKey: YGINUNRCDDYFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethyl)-9H-purine
• IUPAC传统名: 8-(trifluoromethyl)-9H-purine
• 别名: 8-(TRIFLUOROMETHYL)-9H-PURINE

理论计算性质

• Acid pKa: 7.862021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.938183
• LogD (pH = 7.4): 0.8370757
• Log P: 0.9588491
• 摩尔折射率: 37.0363 cm^3
• 极化性: 13.610565 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%