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

• ChemBase编号: 774306
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(no1)C(C)C)C
• Canonical SMILES: Cc1cc(NCCc2onc(n2)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H22N6O/c1-9(2)15-19-14(23-21-15)6-7-17-13-8-10(3)18-16-11(4)12(5)20-22(13)16/h8-9,17H,6-7H2,1-5H3
• InChIKey: HLAGABJTSLVCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.778334
• LogD (pH = 7.4): 2.7786593
• Log P: 2.7786634
• 摩尔折射率: 100.5258 cm^3
• 极化性: 32.590733 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.61
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5