1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 820936
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1)CC
• InChI: InChI=1S/C21H27N7O2/c1-3-27(4-2)21(29)16-10-12-28(13-11-16)20-19(22-14-15-8-6-5-7-9-15)23-17-18(24-20)26-30-25-17/h5-9,16H,3-4,10-14H2,1-2H3,(H,22,23,25)
• InChIKey: QXGUKOZRMOCIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.732643
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4592786
• LogD (pH = 7.4): 2.459279
• Log P: 2.459279
• 摩尔折射率: 120.3233 cm^3
• 极化性: 42.501175 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.79
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5