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

• ChemBase编号: 592456
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12nc(c(nc1non2)NCCCOc1cnccc1)N1CCCC1
• Canonical SMILES: C(COc1cccnc1)CNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C16H19N7O2/c1-2-9-23(8-1)16-15(19-13-14(20-16)22-25-21-13)18-7-4-10-24-12-5-3-6-17-11-12/h3,5-6,11H,1-2,4,7-10H2,(H,18,19,21)
• InChIKey: HAGMKLSSHSSMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.24589
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1299464
• LogD (pH = 7.4): 1.1988318
• Log P: 1.1998042
• 摩尔折射率: 97.0177 cm^3
• 极化性: 33.754322 Å^3
• 极化表面积: 102.09 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: 7
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.92
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7