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

• ChemBase编号: 727323
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n12c(nc(cc1NCc1nc(no1)CCOC)C(C)C)cc(n2)C
• Canonical SMILES: COCCc1noc(n1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H22N6O2/c1-10(2)12-8-14(22-15(18-12)7-11(3)20-22)17-9-16-19-13(21-24-16)5-6-23-4/h7-8,10,17H,5-6,9H2,1-4H3
• InChIKey: DKVRYDULZPKRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpyrazolo[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): 2.0489166
• LogD (pH = 7.4): 2.049282
• Log P: 2.0492866
• 摩尔折射率: 101.938 cm^3
• 极化性: 33.466908 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7