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

• ChemBase编号: 440754
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1nc(no1)CCOC)C)CC
• Canonical SMILES: COCCc1noc(n1)CN(c1cc(CC)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-6-13-9-16(23-17(18-13)11(2)12(3)20-23)22(4)10-15-19-14(21-25-15)7-8-24-5/h9H,6-8,10H2,1-5H3
• InChIKey: OFEPQXOIDGZDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6579099
• LogD (pH = 7.4): 2.6582196
• Log P: 2.6582236
• 摩尔折射率: 106.6395 cm^3
• 极化性: 35.221027 Å^3
• 极化表面积: 81.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.5
• 极化表面积: 81.58 Å^2