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

• ChemBase编号: 371877
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)NCC1)C1CCCC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H23N7O/c1-22-15-12(10-19-22)14(17-6-8-23-9-7-18-16(23)24)20-13(21-15)11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,18,24)(H,17,20,21)
• InChIKey: FGQPMFGGQICKEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1907018
• LogD (pH = 7.4): 1.1908224
• Log P: 1.1908244
• 摩尔折射率: 103.5336 cm^3
• 极化性: 34.341984 Å^3
• 极化表面积: 87.97 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: 1.17
• LOG S: -2.6
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5