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

• ChemBase编号: 847531
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12nc(c(nc1non2)NCCn1cncc1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1nc2nonc2nc1NCCn1cncc1
• InChI: InChI=1S/C14H18N8O/c1-2-6-22(7-3-1)14-13(16-5-9-21-8-4-15-10-21)17-11-12(18-14)20-23-19-11/h4,8,10H,1-3,5-7,9H2,(H,16,17,19)
• InChIKey: AYWNCZOVHPOLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.344748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5332394
• LogD (pH = 7.4): 0.99757576
• Log P: 1.0649629
• 摩尔折射率: 90.2985 cm^3
• 极化性: 30.723558 Å^3
• 极化表面积: 97.79 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: 3.6
• LOG S: -3.83
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 5