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

• ChemBase编号: 599469
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c12nc(c(nc1non2)NCCc1cnccc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1NCCc1cccnc1
• InChI: InChI=1S/C15H17N7O2/c1-2-11(10-16-4-1)3-5-17-14-15(22-6-8-23-9-7-22)19-13-12(18-14)20-24-21-13/h1-2,4,10H,3,5-9H2,(H,17,18,20)
• InChIKey: BTLCYRNCFBORRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.089533
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.6266847
• LogD (pH = 7.4): 0.8797723
• Log P: 0.8846313
• 摩尔折射率: 92.5012 cm^3
• 极化性: 31.866117 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: 2.88
• LOG S: -3.21
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5