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

• ChemBase编号: 613399
• 分子式: C14H18N8OS2
• 平均质量: 378.47572
• 单一同位素质量: 378.10449924
• SMILES: c12nc(c(nc1non2)NCCSc1n(ccn1)C)N1CCSCC1
• Canonical SMILES: Cn1ccnc1SCCNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C14H18N8OS2/c1-21-4-2-16-14(21)25-7-3-15-12-13(22-5-8-24-9-6-22)18-11-10(17-12)19-23-20-11/h2,4H,3,5-9H2,1H3,(H,15,17,19)
• InChIKey: WBRPZZSPCFHAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.755838
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.450895
• LogD (pH = 7.4): 1.6256508
• Log P: 1.6285372
• 摩尔折射率: 105.952 cm^3
• 极化性: 36.85968 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.9
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6