4-(6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)morpholine

• ChemBase编号: 594093
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c2c(nc(c1N1Cc3c(scc3)CC1)N1CCOCC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H16N6O2S/c1-3-21(9-10-2-8-24-11(1)10)15-14(20-4-6-22-7-5-20)16-12-13(17-15)19-23-18-12/h2,8H,1,3-7,9H2
• InChIKey: KADRYXSIIUIGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)morpholine
• IUPAC传统名: 4-(6-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)morpholine
• 别名: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.401678
• LogD (pH = 7.4): 2.401678
• Log P: 2.401678
• 摩尔折射率: 94.4478 cm^3
• 极化性: 32.57307 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.54
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 2