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

• ChemBase编号: 342790
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(nc(nc1N(CCc1nc(on1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1onc(n1)CCN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H23N7O/c1-11-19-14(22-25-11)8-9-23(2)16-13-10-18-24(3)17(13)21-15(20-16)12-6-4-5-7-12/h10,12H,4-9H2,1-3H3
• InChIKey: ZQFBYHNJYVCBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 3.1514006
• LogD (pH = 7.4): 3.1514914
• Log P: 3.1514926
• 摩尔折射率: 107.7532 cm^3
• 极化性: 35.431717 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.45
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5