2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 600984
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12c(nc(nc1N1CCN(CC(=O)NCC)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-20-16(27)13-25-8-10-26(11-9-25)19-15-12-21-24(2)18(15)22-17(23-19)14-6-4-5-7-14/h12,14H,3-11,13H2,1-2H3,(H,20,27)
• InChIKey: UKORSGZBIYEEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.044008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0926499
• LogD (pH = 7.4): 1.8496974
• Log P: 1.8760817
• 摩尔折射率: 117.4759 cm^3
• 极化性: 40.235928 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.94
• LOG S: -2.71
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5