N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 667309
• 分子式: C19H20FN7
• 平均质量: 365.4074032
• 单一同位素质量: 365.1764219
• SMILES: c12c(c(nc(n1)CCC)NCc1cn(nc1)c1ccc(cc1)F)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cnn(c2)c2ccc(cc2)F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H20FN7/c1-3-4-17-24-18(16-11-22-26(2)19(16)25-17)21-9-13-10-23-27(12-13)15-7-5-14(20)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3,(H,21,24,25)
• InChIKey: LSILNLBYAKOIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.576925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3318436
• LogD (pH = 7.4): 3.4639816
• Log P: 3.4659586
• 摩尔折射率: 115.4563 cm^3
• 极化性: 38.69904 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6