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

• ChemBase编号: 342114
• 分子式: C19H24N8O2
• 平均质量: 396.44626
• 单一同位素质量: 396.20222205
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C19H24N8O2/c1-25(2)15(28)13-26-8-10-27(11-9-26)19-18(20-12-14-6-4-3-5-7-14)21-16-17(22-19)24-29-23-16/h3-7H,8-13H2,1-2H3,(H,20,21,23)
• InChIKey: YDFWWJJLJZAJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.719425
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.2838561
• LogD (pH = 7.4): 0.9753871
• Log P: 0.99765533
• 摩尔折射率: 114.5789 cm^3
• 极化性: 40.362755 Å^3
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.85
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 6