N-[2-(methylsulfanyl)ethyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 596719
• 分子式: C11H16N6O2S
• 平均质量: 296.34874
• 单一同位素质量: 296.10554478
• SMILES: c12nc(c(nc1non2)NCCSC)N1CCOCC1
• Canonical SMILES: CSCCNc1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C11H16N6O2S/c1-20-7-2-12-10-11(17-3-5-18-6-4-17)14-9-8(13-10)15-19-16-9/h2-7H2,1H3,(H,12,13,15)
• InChIKey: BWNZXEQBCXHCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[2-(methylthio)ethyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.766525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8815385
• LogD (pH = 7.4): 0.8815385
• Log P: 0.8815385
• 摩尔折射率: 82.4164 cm^3
• 极化性: 28.18526 Å^3
• 极化表面积: 89.2 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.98
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 4