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

• ChemBase编号: 849733
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)CSC)CC
• Canonical SMILES: CSCc1noc(n1)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H20N6OS/c1-5-11-6-13(21-15(17-11)9(2)10(3)19-21)16-7-14-18-12(8-23-4)20-22-14/h6,16H,5,7-8H2,1-4H3
• InChIKey: RSKPYKMPANZPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)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): 2.602628
• LogD (pH = 7.4): 2.6029425
• Log P: 2.6029465
• 摩尔折射率: 103.7321 cm^3
• 极化性: 33.973976 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.74
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6