6-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 764399
• 分子式: C20H27N7O3
• 平均质量: 413.47348
• 单一同位素质量: 413.21753776
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C20H27N7O3/c1-28-13-5-8-21-19-20(23-18-17(22-19)24-30-25-18)27-11-9-26(10-12-27)14-15-6-3-4-7-16(15)29-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,21,22,24)
• InChIKey: SSGJHBUOOJRKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-N-(3-methoxypropyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(2-methoxybenzyl)-1-piperazinyl]-N-(3-methoxypropyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 极化性: 42.36333 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.231503
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.1535384
• LogD (pH = 7.4): 1.5664771
• Log P: 1.7345755
• 摩尔折射率: 119.2508 cm^3

Provided by Chembridge

• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.22