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

• ChemBase编号: 548082
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCOc1nonc1C)CC
• Canonical SMILES: CCc1cc(NCCOc2nonc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6O2/c1-5-12-8-13(21-14(17-12)9(2)10(3)18-21)16-6-7-22-15-11(4)19-23-20-15/h8,16H,5-7H2,1-4H3
• InChIKey: UCPAXQOAHAJBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazolo[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): 1.6501411
• LogD (pH = 7.4): 1.6504579
• Log P: 1.6504619
• 摩尔折射率: 97.8996 cm^3
• 极化性: 31.55388 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: 2.77
• LOG S: -3.87
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 6