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

• ChemBase编号: 775694
• 分子式: C18H20N8OS
• 平均质量: 396.4694
• 单一同位素质量: 396.1480783
• SMILES: c12nc(c(nc1non2)NCCc1nc2c(n1C)cccc2)N1CCSCC1
• Canonical SMILES: Cn1c(CCNc2nc3nonc3nc2N2CCSCC2)nc2c1cccc2
• InChI: InChI=1S/C18H20N8OS/c1-25-13-5-3-2-4-12(13)20-14(25)6-7-19-17-18(26-8-10-28-11-9-26)22-16-15(21-17)23-27-24-16/h2-5H,6-11H2,1H3,(H,19,21,23)
• InChIKey: MMDXTWGBUUGPJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.935965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6909848
• LogD (pH = 7.4): 2.1996577
• Log P: 2.2134151
• 摩尔折射率: 114.0223 cm^3
• 极化性: 41.128426 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: 4.58
• LOG S: -5.28
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5