9-(2-bromoethyl)-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione

• ChemBase编号: 80195
• 分子式: C12H16BrN5O2
• 平均质量: 342.19174
• 单一同位素质量: 341.04873678
• SMILES: n1c2N(CCCn2c2c1n(c(=O)n(c2=O)C)C)CCBr
• Canonical SMILES: BrCCN1CCCn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H16BrN5O2/c1-15-9-8(10(19)16(2)12(15)20)18-6-3-5-17(7-4-13)11(18)14-9/h3-7H2,1-2H3
• InChIKey: QESMZTQFUCEHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-bromoethyl)-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
• IUPAC传统名: 9-(2-bromoethyl)-1,3-dimethyl-6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione
• 别名: 9-(2-bromoethyl)-1,3-dimethyl-1,2,3,4,6,7,8,9-octahydropyrimido[2,1-f]purine-2,4-dione

登记号

• MDL号: MFCD00829267
• PubChem SID: 162067315
• PubChem CID: 2775904

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9850679
• LogD (pH = 7.4): 0.98506814
• Log P: 0.9850682
• 摩尔折射率: 78.9563 cm^3
• 极化性: 28.492067 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true