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

• ChemBase编号: 862062
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12c(nc(nc1N1CCN(CC1)CCOC)CC)n(nc2)C
• Canonical SMILES: COCCN1CCN(CC1)c1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C15H24N6O/c1-4-13-17-14-12(11-16-19(14)2)15(18-13)21-7-5-20(6-8-21)9-10-22-3/h11H,4-10H2,1-3H3
• InChIKey: ZRGBYHXUKDKFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.42069966
• LogD (pH = 7.4): 1.2065933
• Log P: 1.5326725
• 摩尔折射率: 98.993 cm^3
• 极化性: 33.07917 Å^3
• 极化表面积: 59.31 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: 0
• Log P: -0.41
• LOG S: -1.37
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5