6-tert-butyl-1-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 542307
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(no1)CSC)C(C)(C)C
• Canonical SMILES: CSCc1noc(n1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H21N7OS/c1-15(2,3)14-19-12(9-6-17-22(4)13(9)20-14)16-7-11-18-10(8-24-5)21-23-11/h6H,7-8H2,1-5H3,(H,16,19,20)
• InChIKey: ZNOZBRNMSQKOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.358941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.086428
• LogD (pH = 7.4): 3.0865147
• Log P: 3.0865157
• 摩尔折射率: 108.4004 cm^3
• 极化性: 35.69896 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6