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

• ChemBase编号: 659408
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(Cc3cnccc3)CC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N8O2/c1-2-14(12-19-3-1)13-24-4-6-25(7-5-24)17-18(26-8-10-27-11-9-26)21-16-15(20-17)22-28-23-16/h1-3,12H,4-11,13H2
• InChIKey: AVAOQZNYFVMUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-(4-morpholinyl)-6-[4-(3-pyridinylmethyl)-1-piperazinyl][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): -0.38132942
• LogD (pH = 7.4): 0.947025
• Log P: 1.0783553
• 摩尔折射率: 108.0311 cm^3
• 极化性: 38.239536 Å^3
• 极化表面积: 96.54 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: 8
• 质子供体: 0
• Log P: 1.85
• LOG S: -0.34
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 4