N-tert-butyl-2-{4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}acetamide

• ChemBase编号: 332002
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c12c(nc(nc1N1CCN(CC(=O)NC(C)(C)C)CC1)C(C)C)n(nc2)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H31N7O/c1-13(2)16-21-17-14(11-20-24(17)6)18(22-16)26-9-7-25(8-10-26)12-15(27)23-19(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,23,27)
• InChIKey: KDUWVZCAFINDAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1980618
• LogD (pH = 7.4): 2.0382102
• Log P: 2.0714726
• 摩尔折射率: 119.1331 cm^3
• 极化性: 40.961002 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5