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

• ChemBase编号: 415028
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c12nc(c(nc1non2)NCCOc1cnccc1)N1CCCC1
• Canonical SMILES: c1ccc(cn1)OCCNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C15H17N7O2/c1-2-8-22(7-1)15-14(18-12-13(19-15)21-24-20-12)17-6-9-23-11-4-3-5-16-10-11/h3-5,10H,1-2,6-9H2,(H,17,18,20)
• InChIKey: OZATYMVMAVLXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.59
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0705616
• LogD (pH = 7.4): 1.1388808
• Log P: 1.1398444
• 摩尔折射率: 92.1523 cm^3
• 极化性: 31.926056 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
• Acid pKa: 16.874628
• 质子受体: 8