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

• ChemBase编号: 496266
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12nc(c(nc1non2)NCc1cc2c(nccc2)cc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H17N7O2/c1-2-13-10-12(3-4-14(13)19-5-1)11-20-17-18(25-6-8-26-9-7-25)22-16-15(21-17)23-27-24-16/h1-5,10H,6-9,11H2,(H,20,21,23)
• InChIKey: LMZFLOPTVQWWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.70739
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.9349527
• LogD (pH = 7.4): 1.9708182
• Log P: 1.9712971
• 摩尔折射率: 103.8244 cm^3
• 极化性: 37.528008 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.2
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 4