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

• ChemBase编号: 316875
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nc(cc1NC(c1nc(no1)CC)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CCc1noc(n1)C(Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-5-17-23-20(27-25-17)14(4)21-18-11-16(15-9-7-6-8-10-15)22-19-12(2)13(3)24-26(18)19/h6-11,14,21H,5H2,1-4H3
• InChIKey: DIQHSMIXQPSYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dimethyl-5-phenylpyrazolo[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): 4.4187856
• LogD (pH = 7.4): 4.4190536
• Log P: 4.419057
• 摩尔折射率: 115.9185 cm^3
• 极化性: 39.979275 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: 3.54
• LOG S: -4.87
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5