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

• ChemBase编号: 683830
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(no1)CSC)cnn2C
• Canonical SMILES: CCCc1nc(NCc2onc(n2)CSC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7OS/c1-4-5-10-18-13(9-6-16-21(2)14(9)19-10)15-7-12-17-11(8-23-3)20-22-12/h6H,4-5,7-8H2,1-3H3,(H,15,18,19)
• InChIKey: MAUOVIFSZMPHRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.255027
• LogD (pH = 7.4): 2.3783548
• Log P: 2.3801792
• 摩尔折射率: 103.9259 cm^3
• 极化性: 33.86578 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.06
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7