N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 531701
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(nc(cc1NCCc1nc(on1)C1CCCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H22N6O/c1-11-9-15(23-16(19-11)10-12(2)21-23)18-8-7-14-20-17(24-22-14)13-5-3-4-6-13/h9-10,13,18H,3-8H2,1-2H3
• InChIKey: QQVXNGSRESHCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6485124
• LogD (pH = 7.4): 2.6488957
• Log P: 2.6489005
• 摩尔折射率: 102.8844 cm^3
• 极化性: 33.784817 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5