1-cyclopentyl-4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 620038
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-24-19-16(12-21-24)20(23-18(22-19)14-6-2-3-7-14)25-10-11-26(17(27)13-25)15-8-4-5-9-15/h12,14-15H,2-11,13H2,1H3
• InChIKey: JDJJEUDWFCXPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.476984
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.037213
• LogD (pH = 7.4): 3.0372784
• Log P: 3.0372794
• 摩尔折射率: 116.0181 cm^3
• 极化性: 39.821888 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -5.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3