N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 341801
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n12c(nc(cc1NCCc1nc(on1)C1OCCC1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCc2noc(n2)C2CCCO2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H22N6O2/c1-11(2)12-10-16(23-15(20-12)6-8-19-23)18-7-5-14-21-17(25-22-14)13-4-3-9-24-13/h6,8,10-11,13,18H,3-5,7,9H2,1-2H3
• InChIKey: PEFXWMYXQAEBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.398297
• LogD (pH = 7.4): 2.3983436
• Log P: 2.398344
• 摩尔折射率: 104.6328 cm^3
• 极化性: 34.6593 Å^3
• 极化表面积: 90.37 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: 1
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6