2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 785943
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC(=O)N1CCNCC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCNCC1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N7O/c1-16(2,3)15-20-13(11-9-19-22(4)14(11)21-15)18-10-12(24)23-7-5-17-6-8-23/h9,17H,5-8,10H2,1-4H3,(H,18,20,21)
• InChIKey: XAAJVYYKQZAIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(piperazin-1-yl)ethanone
• 别名: 6-tert-butyl-1-methyl-N-[2-oxo-2-(1-piperazinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.052315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3589033
• LogD (pH = 7.4): 0.36704788
• Log P: 0.9280073
• 摩尔折射率: 105.1957 cm^3
• 极化性: 35.444622 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.13
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4