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

• ChemBase编号: 716158
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(Cc3sccc3)CC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H21N7O2S/c1-2-13(27-11-1)12-22-3-5-23(6-4-22)16-17(24-7-9-25-10-8-24)19-15-14(18-16)20-26-21-15/h1-2,11H,3-10,12H2
• InChIKey: DJBNPIIWDWJNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-(4-morpholinyl)-6-[4-(2-thienylmethyl)-1-piperazinyl][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): 0.2319864
• LogD (pH = 7.4): 1.8631965
• Log P: 2.208909
• 摩尔折射率: 107.0779 cm^3
• 极化性: 37.83045 Å^3
• 极化表面积: 83.65 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: 2.99
• LOG S: -1.21
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 4