3,6-dimethyl-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one

• ChemBase编号: 309662
• 分子式: C7H7N3O2
• 平均质量: 165.14938
• 单一同位素质量: 165.05382648
• SMILES: c12c(c(=O)[nH]c(n1)C)c(no2)C
• Canonical SMILES: Cc1nc2onc(c2c(=O)[nH]1)C
• InChI: InChI=1S/C7H7N3O2/c1-3-5-6(11)8-4(2)9-7(5)12-10-3/h1-2H3,(H,8,9,11)
• InChIKey: YQCPZCSHXAGWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4H,5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
• IUPAC传统名: 3,6-dimethyl-5H-[1,2]oxazolo[5,4-d]pyrimidin-4-one
• 别名: 3,6-dimethylisoxazolo[5,4-d]pyrimidin-4(5H)-one

登记号

• CAS号: 35258-88-9
• MDL号: MFCD20502911

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64153254
• LogD (pH = 7.4): -0.6553359
• Log P: -0.6413529
• 摩尔折射率: 42.6767 cm^3
• 极化性: 14.720968 Å^3
• 极化表面积: 67.49 Å^2