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

• ChemBase编号: 753967
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C17H21N7O2/c25-11-10-23-6-8-24(9-7-23)17-16(18-12-13-4-2-1-3-5-13)19-14-15(20-17)22-26-21-14/h1-5,25H,6-12H2,(H,18,19,21)
• InChIKey: SAJULIPGUBCBRE-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}ethan-1-ol
• IUPAC传统名: 2-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.561786
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.4278009
• LogD (pH = 7.4): 1.0087372
• Log P: 1.1891605
• 摩尔折射率: 103.171 cm^3
• 极化性: 36.08609 Å^3
• 极化表面积: 103.44 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: 2
• Log P: 2.72
• LOG S: -2.77
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 6