6-(morpholin-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 540731
• 分子式: C18H17N7O2S
• 平均质量: 395.43828
• 单一同位素质量: 395.11644382
• SMILES: c12nc(c(nc1non2)NCc1sc(nc1)c1ccccc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N7O2S/c1-2-4-12(5-3-1)18-20-11-13(28-18)10-19-16-17(25-6-8-26-9-7-25)22-15-14(21-16)23-27-24-15/h1-5,11H,6-10H2,(H,19,21,23)
• InChIKey: JFJIODOHNYWANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.105425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.6294165
• LogD (pH = 7.4): 2.629642
• Log P: 2.6296449
• 摩尔折射率: 119.9972 cm^3
• 极化性: 39.026325 Å^3
• 极化表面积: 102.09 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: 4.17
• LOG S: -4.93
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5