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

• ChemBase编号: 342882
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n12c(N3CC(Cc4nc(no4)COC)OCC3)cc(nc1ccn2)C
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C16H20N6O3/c1-11-7-16(22-14(18-11)3-4-17-22)21-5-6-24-12(9-21)8-15-19-13(10-23-2)20-25-15/h3-4,7,12H,5-6,8-10H2,1-2H3
• InChIKey: IFQHJIARFMAYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• 别名: 7-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)-5-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0767899
• LogD (pH = 7.4): 1.0768372
• Log P: 1.0768378
• 摩尔折射率: 101.1246 cm^3
• 极化性: 33.565567 Å^3
• 极化表面积: 90.81 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: 7
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.94
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5