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

• ChemBase编号: 453301
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nnc(o1)CC)CC
• Canonical SMILES: CCc1nnc(o1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H20N6O/c1-5-11-7-12(16-8-14-19-18-13(6-2)22-14)21-15(17-11)9(3)10(4)20-21/h7,16H,5-6,8H2,1-4H3
• InChIKey: JXTRTLAJDJLKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dimethylpyrazolo[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): 1.2941008
• LogD (pH = 7.4): 1.2944152
• Log P: 1.2944192
• 摩尔折射率: 96.0046 cm^3
• 极化性: 30.831673 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: 2.37
• LOG S: -3.42
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5