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

• ChemBase编号: 566166
• 分子式: C18H23N9OS
• 平均质量: 413.49992
• 单一同位素质量: 413.1746274
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(c3nc(cnc3C)C)CC1)non2
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1nc2nonc2nc1N1CCSCC1)C
• InChI: InChI=1S/C18H23N9OS/c1-12-11-19-13(2)16(20-12)25-3-5-26(6-4-25)17-18(27-7-9-29-10-8-27)22-15-14(21-17)23-28-24-15/h11H,3-10H2,1-2H3
• InChIKey: QSQPFICDLWNBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• IUPAC传统名: 4-{6-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}thiomorpholine
• 别名: 5-[4-(3,6-dimethyl-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): 1.4636226
• LogD (pH = 7.4): 1.46418
• Log P: 1.4641871
• 摩尔折射率: 117.5422 cm^3
• 极化性: 41.037655 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: 3.95
• LOG S: -4.46
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3