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

• ChemBase编号: 710024
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: n1c2c(nc(c1N1CCN(CC(=O)N(C)C)CC1)NC1CCCC1)non2
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C17H26N8O2/c1-23(2)13(26)11-24-7-9-25(10-8-24)17-16(18-12-5-3-4-6-12)19-14-15(20-17)22-27-21-14/h12H,3-11H2,1-2H3,(H,18,19,21)
• InChIKey: ARPLDSPFLRHOJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.544968
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.08610761
• LogD (pH = 7.4): 0.6056039
• Log P: 0.6278841
• 摩尔折射率: 106.3795 cm^3
• 极化性: 37.449 Å^3
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.43
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 5