8-bromo-1,3-dimethyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 80187
• 分子式: C14H12BrN5O4
• 平均质量: 394.18018
• 单一同位素质量: 393.00726589
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C14H12BrN5O4/c1-17-11-10(12(21)18(2)14(17)22)19(13(15)16-11)7-8-3-5-9(6-4-8)20(23)24/h3-6H,7H2,1-2H3
• InChIKey: IVNJVHCRNSNINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-1,3-dimethyl-7-[(4-nitrophenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
• 别名: 8-bromo-1,3-dimethyl-7-(4-nitrobenzyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD00829255
• PubChem SID: 162067307
• PubChem CID: 1269880

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1828787
• LogD (pH = 7.4): 2.1828787
• Log P: 2.1828787
• 摩尔折射率: 89.3933 cm^3
• 极化性: 32.43191 Å^3
• 极化表面积: 104.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true