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

• ChemBase编号: 599125
• 分子式: C20H27N7O3
• 平均质量: 413.47348
• 单一同位素质量: 413.21753776
• SMILES: n1c2c(nc(c1N1C(CN(c3c(OC)cccc3)CC1)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C20H27N7O3/c1-14-13-26(15-7-4-5-8-16(15)29-3)10-11-27(14)20-19(21-9-6-12-28-2)22-17-18(23-20)25-30-24-17/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,21,22,24)
• InChIKey: QXUWVGDIVYVGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.211594
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.3175957
• LogD (pH = 7.4): 2.317795
• Log P: 2.3177977
• 摩尔折射率: 119.5555 cm^3
• 极化性: 41.99488 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.69
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 6