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

• ChemBase编号: 431700
• 分子式: C14H18N8OS
• 平均质量: 346.41072
• 单一同位素质量: 346.13242824
• SMILES: c12nc(c(nc1non2)NCc1cn(nc1)CC)N1CCSCC1
• Canonical SMILES: CCn1ncc(c1)CNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C14H18N8OS/c1-2-22-9-10(8-16-22)7-15-13-14(21-3-5-24-6-4-21)18-12-11(17-13)19-23-20-12/h8-9H,2-7H2,1H3,(H,15,17,19)
• InChIKey: ASZDYSDITYIVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.566677
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1778944
• LogD (pH = 7.4): 1.1779687
• Log P: 1.1779697
• 摩尔折射率: 109.8407 cm^3
• 极化性: 33.78016 Å^3
• 极化表面积: 97.79 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: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.28
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 4