2,5-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 418514
• 分子式: C12H14N6O3
• 平均质量: 290.27796
• 单一同位素质量: 290.11273834
• SMILES: c12c(nc(nc2NCCOc2nonc2C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCOc2nonc2C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C12H14N6O3/c1-6-11(18-21-17-6)19-5-4-13-10-9-12(15-7(2)14-10)20-8(3)16-9/h4-5H2,1-3H3,(H,13,14,15)
• InChIKey: POHFCQYUGMJCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.562663
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.95434994
• LogD (pH = 7.4): 0.9543575
• Log P: 0.9543576
• 摩尔折射率: 74.7402 cm^3
• 极化性: 27.041199 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: 0.39
• LOG S: -3.29
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 5