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

• ChemBase编号: 749654
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCN(CC(=O)N(C)C)CC1)non2
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C18H28N8O2/c1-23(2)14(27)13-24-9-11-26(12-10-24)18-17(25-7-5-3-4-6-8-25)19-15-16(20-18)22-28-21-15/h3-13H2,1-2H3
• InChIKey: WSZHNSWTLAFPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.49234304
• LogD (pH = 7.4): 1.1812851
• Log P: 1.2033827
• 摩尔折射率: 110.9441 cm^3
• 极化性: 39.278175 Å^3
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.31
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 4