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

• ChemBase编号: 833224
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(C1)CCC)C(C)C
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-5-6-22-9-11(7-13(22)23)18-15-12-8-17-21(4)16(12)20-14(19-15)10(2)3/h8,10-11H,5-7,9H2,1-4H3,(H,18,19,20)
• InChIKey: OYVUCMCBGOPFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.265303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8395315
• LogD (pH = 7.4): 1.8396636
• Log P: 1.8396653
• 摩尔折射率: 101.6125 cm^3
• 极化性: 33.91609 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5