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

• ChemBase编号: 527674
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C14H18N6O/c1-4-10-8-14(20-12(16-10)6-7-15-20)19(3)9-11-17-13(5-2)21-18-11/h6-8H,4-5,9H2,1-3H3
• InChIKey: GXSZJYVZRBLXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.645402
• LogD (pH = 7.4): 2.6454475
• Log P: 2.6454482
• 摩尔折射率: 90.4809 cm^3
• 极化性: 29.153696 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 1.7
• LOG S: -2.74
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5