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

• ChemBase编号: 474160
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(CC(=O)N(C)C)CC1)non2
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)c1nc2nonc2nc1N1CCCCC1)C
• InChI: InChI=1S/C17H26N8O2/c1-22(2)13(26)12-23-8-10-25(11-9-23)17-16(24-6-4-3-5-7-24)18-14-15(19-17)21-27-20-14/h3-12H2,1-2H3
• InChIKey: HPWKEICDILATCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.047774363
• LogD (pH = 7.4): 0.7367165
• Log P: 0.7588141
• 摩尔折射率: 106.3431 cm^3
• 极化性: 37.448696 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: 2.79
• LOG S: -0.54
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 4