6-cyclopentyl-1-methyl-N-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 639793
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: c12nc(nc(c1cnn2C)NCCN1CCN(CC1)C(C)C)C1CCCC1
• Canonical SMILES: CC(N1CCN(CC1)CCNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C20H33N7/c1-15(2)27-12-10-26(11-13-27)9-8-21-19-17-14-22-25(3)20(17)24-18(23-19)16-6-4-5-7-16/h14-16H,4-13H2,1-3H3,(H,21,23,24)
• InChIKey: MVGDJRPTYRMXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[2-(4-isopropyl-1-piperazinyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.62513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44844025
• LogD (pH = 7.4): 1.2808177
• Log P: 2.6737986
• 摩尔折射率: 122.8755 cm^3
• 极化性: 42.391 Å^3
• 极化表面积: 62.11 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.49
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6