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

• ChemBase编号: 556647
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c12nc(nc(c1cnn2C)NC1C(=O)NCC1)C(C)C
• Canonical SMILES: O=C1NCCC1Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H18N6O/c1-7(2)10-17-11(16-9-4-5-14-13(9)20)8-6-15-19(3)12(8)18-10/h6-7,9H,4-5H2,1-3H3,(H,14,20)(H,16,17,18)
• InChIKey: FXZAPQJVZSHXEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.798119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75724584
• LogD (pH = 7.4): 0.7573601
• Log P: 0.7573617
• 摩尔折射率: 87.6843 cm^3
• 极化性: 28.406897 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -1.16
• LOG S: -1.52
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3