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

• ChemBase编号: 332309
• 分子式: C21H22FN7
• 平均质量: 391.4446832
• 单一同位素质量: 391.19207196
• SMILES: c12nc(nc(c1cnn2C)NCc1cn(nc1)c1ccc(cc1)F)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H22FN7/c1-28-21-18(12-24-28)20(26-19(27-21)15-4-2-3-5-15)23-10-14-11-25-29(13-14)17-8-6-16(22)7-9-17/h6-9,11-13,15H,2-5,10H2,1H3,(H,23,26,27)
• InChIKey: RKZNQZGXQIMJCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.543995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9522798
• LogD (pH = 7.4): 3.9524233
• Log P: 3.9524252
• 摩尔折射率: 122.8296 cm^3
• 极化性: 41.652348 Å^3
• 极化表面积: 73.45 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: 3.28
• LOG S: -5.58
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5