5-bromo-6-(bromomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 123076
• 分子式: C7H8Br2N2O2
• 平均质量: 311.95862
• 单一同位素质量: 309.89525151
• SMILES: n1(c(=O)n(c(c(c1=O)Br)CBr)C)C
• Canonical SMILES: BrCc1n(C)c(=O)n(c(=O)c1Br)C
• InChI: InChI=1S/C7H8Br2N2O2/c1-10-4(3-8)5(9)6(12)11(2)7(10)13/h3H2,1-2H3
• InChIKey: YKAHBPISIPSWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-6-(bromomethyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-bromo-6-(bromomethyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 5-bromo-6-(bromomethyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162217429
• PubChem CID: 820633

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1128047
• LogD (pH = 7.4): 1.1128047
• Log P: 1.1128047
• 摩尔折射率: 56.7693 cm^3
• 极化性: 21.130404 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true