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

• ChemBase编号: 682971
• 分子式: C16H19N9OS
• 平均质量: 385.44676
• 单一同位素质量: 385.14332727
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(c3nccnc3)CC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H19N9OS/c1-2-18-12(11-17-1)23-3-5-24(6-4-23)15-16(25-7-9-27-10-8-25)20-14-13(19-15)21-26-22-14/h1-2,11H,3-10H2
• InChIKey: RGIVYYFGFBPOMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.201339
• LogD (pH = 7.4): 1.2014455
• Log P: 1.2014468
• 摩尔折射率: 108.3592 cm^3
• 极化性: 37.525875 Å^3
• 极化表面积: 100.2 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.05
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3