6-(piperidin-1-yl)-N-[2-(pyridin-3-yloxy)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 419224
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12nc(c(nc1non2)NCCOc1cnccc1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1NCCOc1cccnc1
• InChI: InChI=1S/C16H19N7O2/c1-2-8-23(9-3-1)16-15(19-13-14(20-16)22-25-21-13)18-7-10-24-12-5-4-6-17-11-12/h4-6,11H,1-3,7-10H2,(H,18,19,21)
• InChIKey: IEBURXQXEKRLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-1-yl)-N-[2-(pyridin-3-yloxy)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-(piperidin-1-yl)-N-[2-(pyridin-3-yloxy)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-(1-piperidinyl)-N-[2-(3-pyridinyloxy)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.874636
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5151304
• LogD (pH = 7.4): 1.5834495
• Log P: 1.5844132
• 摩尔折射率: 96.7533 cm^3
• 极化性: 33.75424 Å^3
• 极化表面积: 102.09 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: 1
• Log P: 4.62
• LOG S: -3.98
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6