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

• ChemBase编号: 347132
• 分子式: C20H25N7O3
• 平均质量: 411.4576
• 单一同位素质量: 411.2018877
• SMILES: c1(nc2c(nc1N1CCOCC1)non2)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C20H25N7O3/c1-14-13-26(15-3-5-16(28-2)6-4-15)7-8-27(14)20-19(25-9-11-29-12-10-25)21-17-18(22-20)24-30-23-17/h3-6,14H,7-13H2,1-2H3
• InChIKey: ALOSHELBDYVAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-6-(4-morpholinyl)[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): 2.7110353
• LogD (pH = 7.4): 2.7214444
• Log P: 2.7215786
• 摩尔折射率: 116.9559 cm^3
• 极化性: 41.277332 Å^3
• 极化表面积: 92.88 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: 4.22
• LOG S: -3.21
• 极化表面积: 92.88 Å^2
• 可自由旋转的化学键: 3