N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 397646
• 分子式: C17H17F4N5
• 平均质量: 367.3439928
• 单一同位素质量: 367.14200845
• SMILES: c12c(c(nc(n1)CCC)NCc1cc(C(F)(F)F)cc(c1)F)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cc(F)cc(c2)C(F)(F)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H17F4N5/c1-3-4-14-24-15(13-9-23-26(2)16(13)25-14)22-8-10-5-11(17(19,20)21)7-12(18)6-10/h5-7,9H,3-4,8H2,1-2H3,(H,22,24,25)
• InChIKey: QASSONBTMFGCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.745884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2154827
• LogD (pH = 7.4): 4.3479967
• Log P: 4.34998
• 摩尔折射率: 103.0683 cm^3
• 极化性: 32.78986 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.7
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5