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

• ChemBase编号: 629691
• 分子式: C17H27N7O2S
• 平均质量: 393.50698
• 单一同位素质量: 393.19469414
• SMILES: c12nc(c(nc1non2)NCCCCCN1CCOCC1)N1CCSCC1
• Canonical SMILES: C(CCN1CCOCC1)CCNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C17H27N7O2S/c1(3-5-23-6-10-25-11-7-23)2-4-18-16-17(24-8-12-27-13-9-24)20-15-14(19-16)21-26-22-15/h1-13H2,(H,18,19,21)
• InChIKey: ADJYNYNVKAMQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.377361
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.7126559
• LogD (pH = 7.4): 0.999101
• Log P: 1.4908637
• 摩尔折射率: 112.7807 cm^3
• 极化性: 39.969757 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.33
• LOG S: -2.96
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8