1-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 470934
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H19N7O2/c1-12(25)23-7-9-24(10-8-23)17-16(18-11-13-5-3-2-4-6-13)19-14-15(20-17)22-26-21-14/h2-6H,7-11H2,1H3,(H,18,19,21)
• InChIKey: KRZBTVQWNWRENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}ethanone
• 别名: 6-(4-acetyl-1-piperazinyl)-N-benzyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 极化性: 35.169895 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.719267
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1061568
• LogD (pH = 7.4): 1.1061568
• Log P: 1.1061568
• 摩尔折射率: 101.1499 cm^3

Provided by Chembridge

• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.26