4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperazin-2-one

• ChemBase编号: 315376
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H22N6O/c1-9-13(22)16-6-7-21(9)12-10-8-17-20(5)11(10)18-14(19-12)15(2,3)4/h8-9H,6-7H2,1-5H3,(H,16,22)
• InChIKey: WSTVAFAPHOGFRA-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}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperazin-2-one
• 别名: 4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.975187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2697434
• LogD (pH = 7.4): 2.2697952
• Log P: 2.269796
• 摩尔折射率: 96.3033 cm^3
• 极化性: 32.078094 Å^3
• 极化表面积: 75.94 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: -1.33
• LOG S: -1.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2