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

• ChemBase编号: 323971
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12nc(c(nc1non2)NCCCOC)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N7O2/c1-15-5-3-6-16(13-15)14-26-8-10-27(11-9-26)20-19(21-7-4-12-28-2)22-17-18(23-20)25-29-24-17/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,21,22,24)
• InChIKey: NSVTXDNXJNHVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.231503
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.2537228
• LogD (pH = 7.4): 1.9500552
• Log P: 2.405668
• 摩尔折射率: 117.8288 cm^3
• 极化性: 41.58454 Å^3
• 极化表面积: 92.44 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: 4.35
• LOG S: -3.76
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7