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

• ChemBase编号: 749480
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(nc(cc1NC(c1nc(no1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1noc(n1)C(Nc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C15H20N6O/c1-8(2)12-7-14(21-13(18-12)6-9(3)19-21)16-10(4)15-17-11(5)20-22-15/h6-8,10,16H,1-5H3
• InChIKey: IXSAKNRRITXZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[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): 2.612203
• LogD (pH = 7.4): 2.6125672
• Log P: 2.612572
• 摩尔折射率: 95.2791 cm^3
• 极化性: 30.909035 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.16
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4