4-[6-(2-methyl-4-phenylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]morpholine

• ChemBase编号: 597972
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nc2c(nc1N1CCOCC1)non2)N1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1c1nc2nonc2nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-14-13-25(15-5-3-2-4-6-15)7-8-26(14)19-18(24-9-11-27-12-10-24)20-16-17(21-19)23-28-22-16/h2-6,14H,7-13H2,1H3
• InChIKey: SRYXAZIPZHNKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methyl-4-phenylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]morpholine
• IUPAC传统名: 4-[6-(2-methyl-4-phenylpiperazin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]morpholine
• 别名: 5-(2-methyl-4-phenyl-1-piperazinyl)-6-(4-morpholinyl)[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): 2.8764431
• LogD (pH = 7.4): 2.8792145
• Log P: 2.8792498
• 摩尔折射率: 110.4927 cm^3
• 极化性: 38.734867 Å^3
• 极化表面积: 83.65 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: 6
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.3
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 3