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

• ChemBase编号: 746554
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12nc(nc(c1cnn2C)NCCNC(=O)C)C1CCCC1
• Canonical SMILES: CC(=O)NCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H22N6O/c1-10(22)16-7-8-17-14-12-9-18-21(2)15(12)20-13(19-14)11-5-3-4-6-11/h9,11H,3-8H2,1-2H3,(H,16,22)(H,17,19,20)
• InChIKey: QLQZIBLKDRUKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1635456
• LogD (pH = 7.4): 1.1636667
• Log P: 1.1636683
• 摩尔折射率: 97.0325 cm^3
• 极化性: 32.07861 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.54
• LOG S: -1.87
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5