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

• ChemBase编号: 858727
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12nc(nc(c1cnn2C)NC1C(=O)NCCC1)C1CCCC1
• Canonical SMILES: O=C1NCCCC1Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H22N6O/c1-22-15-11(9-18-22)14(19-12-7-4-8-17-16(12)23)20-13(21-15)10-5-2-3-6-10/h9-10,12H,2-8H2,1H3,(H,17,23)(H,19,20,21)
• InChIKey: ZNDHIMIODXMCRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.602851
• LogD (pH = 7.4): 1.6029481
• Log P: 1.6029495
• 摩尔折射率: 99.7287 cm^3
• 极化性: 33.193718 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: 0.02
• LOG S: -2.82
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3