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

• ChemBase编号: 768445
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n12c(nc(cc1NCc1nc(on1)COC)C)cc(n2)C
• Canonical SMILES: COCc1onc(n1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C13H16N6O2/c1-8-4-11(19-12(15-8)5-9(2)17-19)14-6-10-16-13(7-20-3)21-18-10/h4-5,14H,6-7H2,1-3H3
• InChIKey: HYNMOGKFTYRYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(methoxymethyl)-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): 0.672491
• LogD (pH = 7.4): 0.67287004
• Log P: 0.67287487
• 摩尔折射率: 88.0372 cm^3
• 极化性: 28.054226 Å^3
• 极化表面积: 90.37 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: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.89
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 5