4-{6-[4-(pyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine

• ChemBase编号: 433073
• 分子式: C17H20N8OS
• 平均质量: 384.4587
• 单一同位素质量: 384.1480783
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(c3ncccc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H20N8OS/c1-2-4-18-13(3-1)23-5-7-24(8-6-23)16-17(25-9-11-27-12-10-25)20-15-14(19-16)21-26-22-15/h1-4H,5-12H2
• InChIKey: XVXLUKNKBODUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(pyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(pyridin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(2-pyridinyl)-1-piperazinyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.552071
• LogD (pH = 7.4): 2.3771818
• Log P: 2.4191191
• 摩尔折射率: 110.5161 cm^3
• 极化性: 38.378452 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.97
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 3