6-[3,5-bis(trifluoromethyl)phenyl]-9H-purin-2-amine

• ChemBase编号: 626754
• 分子式: C13H7F6N5
• 平均质量: 347.2185992
• 单一同位素质量: 347.06056457
• SMILES: c12c(nc(nc1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N)[nH]cn2
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)c1nc(N)nc2c1nc[nH]2)(F)F
• InChI: InChI=1S/C13H7F6N5/c14-12(15,16)6-1-5(2-7(3-6)13(17,18)19)8-9-10(22-4-21-9)24-11(20)23-8/h1-4H,(H3,20,21,22,23,24)
• InChIKey: DCZWRDDBLIQUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,5-bis(trifluoromethyl)phenyl]-9H-purin-2-amine
• IUPAC传统名: 6-[3,5-bis(trifluoromethyl)phenyl]-9H-purin-2-amine
• 别名: 6-[3,5-bis(trifluoromethyl)phenyl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 10.085115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.342027
• LogD (pH = 7.4): 3.3412828
• Log P: 3.3420885
• 摩尔折射率: 72.9434 cm^3
• 极化性: 26.734554 Å^3
• 极化表面积: 80.48 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.91
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 1