(1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 306410
• 分子式: C11H14N4O
• 平均质量: 218.25506
• 单一同位素质量: 218.11676109
• SMILES: n1c(N2CC(CC2)CN)oc2c1nccc2
• Canonical SMILES: NCC1CCN(C1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C11H14N4O/c12-6-8-3-5-15(7-8)11-14-10-9(16-11)2-1-4-13-10/h1-2,4,8H,3,5-7,12H2
• InChIKey: MEAMSTOPEAYMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-[1,3]oxazolo[4,5-b]pyridin-2-ylpyrrolidin-3-yl)methanamine

登记号

• CAS号: 1035840-17-5
• MDL号: MFCD09701630

理论计算性质

• LogD (pH = 5.5): -2.5235102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 7.4): -1.8469535
• Log P: 0.488258
• 摩尔折射率: 61.5409 cm^3
• 极化性: 23.410172 Å^3
• 极化表面积: 68.18 Å^2