6-cyclopentyl-N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 755967
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(nc(nc1N(Cc1nc(no1)CC(C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C)C
• InChI: InChI=1S/C19H27N7O/c1-12(2)9-15-21-16(27-24-15)11-25(3)18-14-10-20-26(4)19(14)23-17(22-18)13-7-5-6-8-13/h10,12-13H,5-9,11H2,1-4H3
• InChIKey: XWEHSSHIBIVVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.279979
• LogD (pH = 7.4): 4.3370733
• Log P: 4.337852
• 摩尔折射率: 116.8303 cm^3
• 极化性: 39.17833 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -5.59
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6