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

• ChemBase编号: 559057
• 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)c3ccc(cc3)OC)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)C(=O)c2ccc(cc2)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H24N6O2/c1-4-17-22-18-16(13-21-24(18)2)19(23-17)25-9-11-26(12-10-25)20(27)14-5-7-15(28-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: GQVDNWZWQCOMHE-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-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methoxybenzoyl)piperazine
• 别名: 6-ethyl-4-[4-(4-methoxybenzoyl)-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): 2.394817
• LogD (pH = 7.4): 2.4968894
• Log P: 2.4983606
• 摩尔折射率: 119.3544 cm^3
• 极化性: 40.287037 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.45
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4