{3-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,4-oxadiazol-5-yl}methanol

• ChemBase编号: 694321
• 分子式: C12H14N6O3
• 平均质量: 290.27796
• 单一同位素质量: 290.11273834
• SMILES: c12c(c(nc(n1)C)NCCc1nc(on1)CO)c(no2)C
• Canonical SMILES: OCc1onc(n1)CCNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C12H14N6O3/c1-6-10-11(14-7(2)15-12(10)21-17-6)13-4-3-8-16-9(5-19)20-18-8/h19H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: RPMRXVMRPFUBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,4-oxadiazol-5-yl}methanol
• IUPAC传统名: {3-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,4-oxadiazol-5-yl}methanol
• 别名: (3-{2-[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]ethyl}-1,2,4-oxadiazol-5-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.848752
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.46860954
• LogD (pH = 7.4): 0.46878102
• Log P: 0.46878478
• 摩尔折射率: 75.7495 cm^3
• 极化性: 26.981205 Å^3
• 极化表面积: 122.99 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: 8
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.67
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 5