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

• ChemBase编号: 590394
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H24N6O2/c1-10(2)14-19-15(12-8-17-21(3)16(12)20-14)18-11-7-13(23)22(9-11)5-6-24-4/h8,10-11H,5-7,9H2,1-4H3,(H,18,19,20)
• InChIKey: DOCCZHGJDKJTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.265207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8774727
• LogD (pH = 7.4): 0.87760466
• Log P: 0.87760633
• 摩尔折射率: 103.3834 cm^3
• 极化性: 34.630352 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6