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

• ChemBase编号: 575393
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c12nc(c(nc1non2)NCCc1occc1)N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1NCCc1ccco1
• InChI: InChI=1S/C14H16N6O2S/c1-2-10(21-7-1)3-4-15-13-14(20-5-8-23-9-6-20)17-12-11(16-13)18-22-19-12/h1-2,7H,3-6,8-9H2,(H,15,16,18)
• InChIKey: PEVDBWICFAAUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[2-(2-furyl)ethyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.987583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5135081
• LogD (pH = 7.4): 1.5135081
• Log P: 1.5135081
• 摩尔折射率: 93.445 cm^3
• 极化性: 32.013603 Å^3
• 极化表面积: 93.11 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: 4.54
• LOG S: -3.86
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5