1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 462779
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12c(nc(nc1N1CCN(Cc3nc(on3)C)CC1)C(C)C)n(nc2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H24N8O/c1-11(2)15-20-16-13(9-18-23(16)4)17(21-15)25-7-5-24(6-8-25)10-14-19-12(3)26-22-14/h9,11H,5-8,10H2,1-4H3
• InChIKey: CJNVOWWYQCUJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 6-isopropyl-1-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2608309
• LogD (pH = 7.4): 2.415686
• Log P: 2.41801
• 摩尔折射率: 111.7041 cm^3
• 极化性: 37.036575 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.19
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4