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

• ChemBase编号: 397167
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: n12c(nc(cc1NCc1nc(no1)CSC)C)cc(n2)C
• Canonical SMILES: CSCc1noc(n1)CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C13H16N6OS/c1-8-4-11(19-12(15-8)5-9(2)17-19)14-6-13-16-10(7-21-3)18-20-13/h4-5,14H,6-7H2,1-3H3
• InChIKey: HBPYJGRUSXTAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-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): 1.4537859
• LogD (pH = 7.4): 1.4541647
• Log P: 1.4541696
• 摩尔折射率: 94.064 cm^3
• 极化性: 30.387629 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: 1.49
• LOG S: -2.69
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5