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

• ChemBase编号: 515110
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(nc(nc1N(Cc1nnc(o1)CC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H23N7O/c1-4-13-21-22-14(25-13)10-23(2)16-12-9-18-24(3)17(12)20-15(19-16)11-7-5-6-8-11/h9,11H,4-8,10H2,1-3H3
• InChIKey: QSTINUBFLGFIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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): 2.3408906
• LogD (pH = 7.4): 2.3979838
• Log P: 2.3987627
• 摩尔折射率: 107.8065 cm^3
• 极化性: 35.506752 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: 1.12
• LOG S: -2.65
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5