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

• ChemBase编号: 453075
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12nc(nc(c1cnn2C)NC(CC(=O)OCC)C)C1CCCC1
• Canonical SMILES: CCOC(=O)CC(Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-4-24-14(23)9-11(2)19-16-13-10-18-22(3)17(13)21-15(20-16)12-7-5-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20,21)
• InChIKey: NLXJFYXONIWIRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.646333
• LogD (pH = 7.4): 2.6464317
• Log P: 2.646433
• 摩尔折射率: 104.3594 cm^3
• 极化性: 35.31746 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.87
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7