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

• ChemBase编号: 543080
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(nc(nc1N1CCN(C(=O)COc3ccccc3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)C(=O)COc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O2/c1-3-17-22-19-16(13-21-24(19)2)20(23-17)26-11-9-25(10-12-26)18(27)14-28-15-7-5-4-6-8-15/h4-8,13H,3,9-12,14H2,1-2H3
• InChIKey: KMUXSZALXSEPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.562807
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3492615
• LogD (pH = 7.4): 2.4514816
• Log P: 2.4529548
• 摩尔折射率: 118.1828 cm^3
• 极化性: 40.503746 Å^3
• 极化表面积: 76.38 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: 0.32
• LOG S: -3.56
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5