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

• ChemBase编号: 413013
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n12c(nc(cc1NCc1nc(on1)CCOC)C)cc(n2)C
• Canonical SMILES: COCCc1onc(n1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C14H18N6O2/c1-9-6-12(20-13(16-9)7-10(2)18-20)15-8-11-17-14(22-19-11)4-5-21-3/h6-7,15H,4-5,8H2,1-3H3
• InChIKey: ZOGMRVVJEAJPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[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): 0.86327136
• LogD (pH = 7.4): 0.86365044
• Log P: 0.86365527
• 摩尔折射率: 92.7366 cm^3
• 极化性: 29.80884 Å^3
• 极化表面积: 90.37 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: 0.85
• LOG S: -2.13
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6