6-ethyl-1-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 818540
• 分子式: C14H14F3N5O
• 平均质量: 325.2890696
• 单一同位素质量: 325.11504475
• SMILES: c12c(c(NC(C(F)(F)F)c3occc3)nc(n1)CC)cnn2C
• Canonical SMILES: CCc1nc(NC(C(F)(F)F)c2ccco2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H14F3N5O/c1-3-10-19-12(8-7-18-22(2)13(8)20-10)21-11(14(15,16)17)9-5-4-6-23-9/h4-7,11H,3H2,1-2H3,(H,19,20,21)
• InChIKey: WIYPBPBRFASKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.5474415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.855877
• LogD (pH = 7.4): 2.9663117
• Log P: 2.967963
• 摩尔折射率: 89.7884 cm^3
• 极化性: 28.223763 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.42
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5