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

• ChemBase编号: 592212
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(on1)C)CC
• Canonical SMILES: CCc1cc(NCc2noc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H18N6O/c1-5-11-6-13(15-7-12-16-10(4)21-19-12)20-14(17-11)8(2)9(3)18-20/h6,15H,5,7H2,1-4H3
• InChIKey: SBQRJTMRTGDZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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): 2.0509028
• LogD (pH = 7.4): 2.0512176
• Log P: 2.0512216
• 摩尔折射率: 91.2519 cm^3
• 极化性: 28.999498 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.85
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4