N-[2-(ethylsulfanyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 694205
• 分子式: C12H19N5OS
• 平均质量: 281.37716
• 单一同位素质量: 281.13103125
• SMILES: c12c(c(nc(n1)COC)NCCSCC)cnn2C
• Canonical SMILES: COCc1nc(NCCSCC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H19N5OS/c1-4-19-6-5-13-11-9-7-14-17(2)12(9)16-10(15-11)8-18-3/h7H,4-6,8H2,1-3H3,(H,13,15,16)
• InChIKey: DUPPMPDEOMUTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(ethylthio)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.427599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2808579
• LogD (pH = 7.4): 1.2808679
• Log P: 1.280868
• 摩尔折射率: 91.4148 cm^3
• 极化性: 29.899397 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.35
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7