4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxamide

• ChemBase编号: 568869
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12c(nc(nc1N1CCN(C(=O)N)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: NC(=O)N1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H23N7O/c1-21-14-12(10-18-21)15(20-13(19-14)11-4-2-3-5-11)22-6-8-23(9-7-22)16(17)24/h10-11H,2-9H2,1H3,(H2,17,24)
• InChIKey: OKKQXGQYRLETAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5399704
• LogD (pH = 7.4): 1.6002041
• Log P: 1.601029
• 摩尔折射率: 102.8717 cm^3
• 极化性: 34.34174 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.31
• LOG S: -3.23
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2