4-{6-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine

• ChemBase编号: 850569
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nc2c(nc1N1CCOCC1)non2)N1C(c2nccs2)CCCC1
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCCCC1c1nccs1
• InChI: InChI=1S/C16H19N7O2S/c1-2-5-23(11(3-1)16-17-4-10-26-16)15-14(22-6-8-24-9-7-22)18-12-13(19-15)21-25-20-12/h4,10-11H,1-3,5-9H2
• InChIKey: FWXMLBPVQUXRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[2-(1,3-thiazol-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-(4-morpholinyl)-6-[2-(1,3-thiazol-2-yl)-1-piperidinyl][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): 2.2430246
• LogD (pH = 7.4): 2.2431877
• Log P: 2.2431898
• 摩尔折射率: 100.5606 cm^3
• 极化性: 35.47746 Å^3
• 极化表面积: 93.3 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: 3.63
• LOG S: -2.07
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 3