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

• ChemBase编号: 332624
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c12nc(c(nc1non2)NCCCOc1cnccc1)N1CCSCC1
• Canonical SMILES: C(COc1cccnc1)CNc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C16H19N7O2S/c1-3-12(11-17-4-1)24-8-2-5-18-15-16(23-6-9-26-10-7-23)20-14-13(19-15)21-25-22-14/h1,3-4,11H,2,5-10H2,(H,18,19,21)
• InChIKey: OYYLOBKSYDPSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.154193
• Log P: 1.1551654
• 摩尔折射率: 104.8368 cm^3
• 极化性: 36.820972 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
• Acid pKa: 18.235893
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0853076

Provided by Chembridge

• Log P: 4.5
• LOG S: -3.99
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1