1,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 516936
• 分子式: C11H14N6OS2
• 平均质量: 310.39846
• 单一同位素质量: 310.0670511
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H14N6OS2/c1-6-9-10(17(2)15-6)14-11(20-9)12-4-8-13-7(5-19-3)16-18-8/h4-5H2,1-3H3,(H,12,14)
• InChIKey: CEVILLZYCXONKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.294535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6912764
• LogD (pH = 7.4): 1.6917654
• Log P: 1.6917771
• 摩尔折射率: 92.1531 cm^3
• 极化性: 29.812187 Å^3
• 极化表面积: 81.66 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: 1.51
• LOG S: -2.75
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5