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

• ChemBase编号: 745527
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nc(nc1N1CCN(C(=O)C)CC1)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-15(27)25-10-12-26(13-11-25)20-17-14-21-24(2)19(17)22-18(23-20)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3
• InChIKey: UXHVEHFXKKBUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}ethanone
• 别名: 4-(4-acetyl-1-piperazinyl)-1-methyl-6-(2-phenylethyl)-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): 2.4387414
• LogD (pH = 7.4): 2.5407324
• Log P: 2.542202
• 摩尔折射率: 116.9167 cm^3
• 极化性: 39.741047 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4