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

• ChemBase编号: 459354
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c12c(nc(nc1N1CCN(CC1)CC)C(C)C)n(nc2)C
• Canonical SMILES: CCN1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H24N6/c1-5-20-6-8-21(9-7-20)15-12-10-16-19(4)14(12)17-13(18-15)11(2)3/h10-11H,5-9H2,1-4H3
• InChIKey: SKRDJIZPAYASKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26612246
• LogD (pH = 7.4): 2.004917
• Log P: 2.538184
• 摩尔折射率: 97.2726 cm^3
• 极化性: 32.381683 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -0.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3