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

• ChemBase编号: 408459
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)OCC1)C1CCCC1
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H22N6O2/c1-21-15-12(10-18-21)14(17-6-7-22-8-9-24-16(22)23)19-13(20-15)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,17,19,20)
• InChIKey: ITAAKDHYAJPIKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.587605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8329117
• LogD (pH = 7.4): 1.8330327
• Log P: 1.8330343
• 摩尔折射率: 101.5838 cm^3
• 极化性: 33.91221 Å^3
• 极化表面积: 85.17 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: 1.2
• LOG S: -3.83
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5