ethyl 4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carboxylate

• ChemBase编号: 591432
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(C(=O)OCC)CC1)non2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C15H21N7O3S/c1-2-24-15(23)22-5-3-20(4-6-22)13-14(21-7-9-26-10-8-21)17-12-11(16-13)18-25-19-12/h2-10H2,1H3
• InChIKey: JZSVMDKFDSBRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3542073
• LogD (pH = 7.4): 1.3542073
• Log P: 1.3542073
• 摩尔折射率: 102.5044 cm^3
• 极化性: 36.07606 Å^3
• 极化表面积: 100.72 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: 0
• Log P: 3.33
• LOG S: -3.5
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 2