6-(bromomethyl)-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine

• ChemBase编号: 311910
• 分子式: C9H11BrN2O
• 平均质量: 243.10044
• 单一同位素质量: 242.00547498
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CBr
• Canonical SMILES: BrCC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C9H11BrN2O/c1-5-8-3-7(4-10)13-9(8)12-6(2)11-5/h7H,3-4H2,1-2H3
• InChIKey: LRKSRMVQLTUVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(bromomethyl)-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine
• IUPAC传统名: 6-(bromomethyl)-2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidine
• 别名: 6-(bromomethyl)-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidine

登记号

• CAS号: 78304-56-0
• MDL号: MFCD03194374

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0292275
• LogD (pH = 7.4): 2.0614347
• Log P: 2.0618615
• 摩尔折射率: 54.0215 cm^3
• 极化性: 20.276674 Å^3
• 极化表面积: 35.01 Å^2