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

• ChemBase编号: 432187
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n12c(nc(cc1NCCc1nc(no1)c1cnccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCCc2onc(n2)c2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H17N7O/c1-2-13-10-15(24-14(21-13)5-9-20-24)19-8-6-16-22-17(23-25-16)12-4-3-7-18-11-12/h3-5,7,9-11,19H,2,6,8H2,1H3
• InChIKey: DYBJZVVFOMOKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-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): 2.1451848
• LogD (pH = 7.4): 2.1509652
• Log P: 2.1510396
• 摩尔折射率: 114.9484 cm^3
• 极化性: 34.83332 Å^3
• 极化表面积: 94.03 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: 2.65
• LOG S: -3.91
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6