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

• ChemBase编号: 691542
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12c(nc(cc1NCCc1nc(no1)C(C)C)C)ccn2
• Canonical SMILES: Cc1cc(NCCc2onc(n2)C(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6O/c1-9(2)14-18-13(21-19-14)5-6-15-12-8-10(3)17-11-4-7-16-20(11)12/h4,7-9,15H,5-6H2,1-3H3
• InChIKey: OLZFHAKYTCPWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpyrazolo[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): 2.0780773
• LogD (pH = 7.4): 2.078128
• Log P: 2.0781286
• 摩尔折射率: 90.8931 cm^3
• 极化性: 29.07968 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: 1.56
• LOG S: -2.62
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5