methyl 5-bromo-1-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 193235
• 分子式: C12H12BrN3O3
• 平均质量: 326.14598
• 单一同位素质量: 325.00620326
• SMILES: c1(cn(c(=O)c(c1)Br)CCc1nc[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(CCc2c[nH]cn2)c(=O)c(c1)Br
• InChI: InChI=1S/C12H12BrN3O3/c1-19-12(18)8-4-10(13)11(17)16(6-8)3-2-9-5-14-7-15-9/h4-7H,2-3H2,1H3,(H,14,15)
• InChIKey: XDPJYCPUKGGTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-1-[2-(1H-imidazol-4-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-bromo-1-[2-(1H-imidazol-4-yl)ethyl]-6-oxopyridine-3-carboxylate

登记号

• PubChem SID: 164249145
• PubChem CID: 906473

理论计算性质

• Acid pKa: 13.101643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.015899079
• LogD (pH = 7.4): 0.75282615
• Log P: 0.80480057
• 摩尔折射率: 73.0642 cm^3
• 极化性: 27.390957 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds