3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 647099
• 分子式: C11H12N6O3
• 平均质量: 276.25138
• 单一同位素质量: 276.09708827
• SMILES: c12c(onc2C)ncnc1NCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H12N6O3/c1-6-8-9(13-5-14-11(8)19-15-6)12-3-4-18-10-7(2)16-20-17-10/h5H,3-4H2,1-2H3,(H,12,13,14)
• InChIKey: DHADEUUAJPEOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.31929
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.04679841
• LogD (pH = 7.4): -0.042110898
• Log P: -0.042050797
• 摩尔折射率: 71.3712 cm^3
• 极化性: 25.29818 Å^3
• 极化表面积: 111.99 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: 1
• Log P: 0.59
• LOG S: -2.72
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 5