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

• ChemBase编号: 763797
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c12c(nc(nc1N1CCN(C(=O)N)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: NC(=O)N1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H23N7O/c1-15(2,3)13-18-11-10(9-17-20(11)4)12(19-13)21-5-7-22(8-6-21)14(16)23/h9H,5-8H2,1-4H3,(H2,16,23)
• InChIKey: DOJQLOOQLQNNKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.770955
• LogD (pH = 7.4): 1.8202331
• Log P: 1.8208991
• 摩尔折射率: 99.9729 cm^3
• 极化性: 33.225956 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: -1.57
• LOG S: -1.48
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 2