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

• ChemBase编号: 709120
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)CCC1)C1CCCC1
• Canonical SMILES: O=C1CCCN1CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-22-17-13(11-19-22)16(18-8-10-23-9-4-7-14(23)24)20-15(21-17)12-5-2-3-6-12/h11-12H,2-10H2,1H3,(H,18,20,21)
• InChIKey: MCJYUKHHFPSABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.61
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.5801829
• LogD (pH = 7.4): 1.5803039
• Log P: 1.5803055
• 摩尔折射率: 104.8245 cm^3
• 极化性: 35.030968 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.593304
• 质子受体: 5