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

• ChemBase编号: 363419
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C14H18N6O/c1-4-10-8-13(20-12(17-10)6-7-15-20)18-11(5-2)14-16-9(3)19-21-14/h6-8,11,18H,4-5H2,1-3H3
• InChIKey: FKPLBMGSHHRGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[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): 2.3683445
• LogD (pH = 7.4): 2.368391
• Log P: 2.3683915
• 摩尔折射率: 90.6371 cm^3
• 极化性: 29.153692 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: 1.79
• LOG S: -2.82
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5