N-({4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl}methyl)-2-methoxy-N-methylacetamide hydrobromide

• ChemBase编号: 62544
• 分子式: C20H25BrFN5O3
• 平均质量: 482.3466032
• 单一同位素质量: 481.11247991
• SMILES: N1(C(=O)CC(c2nc(nc(c2)NC)CN(C(=O)COC)C)C1)c1ccc(cc1)F.Br
• Canonical SMILES: COCC(=O)N(Cc1nc(cc(n1)NC)C1CC(=O)N(C1)c1ccc(cc1)F)C.Br
• InChI: InChI=1S/C20H24FN5O3.BrH/c1-22-17-9-16(23-18(24-17)11-25(2)20(28)12-29-3)13-8-19(27)26(10-13)15-6-4-14(21)5-7-15;/h4-7,9,13H,8,10-12H2,1-3H3,(H,22,23,24);1H
• InChIKey: ZBUBJXYFZIFKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl}methyl)-2-methoxy-N-methylacetamide hydrobromide
• IUPAC传统名: N-({4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl}methyl)-2-methoxy-N-methylacetamide hydrobromide
• 别名: N-{4-[1-(4-Fluoro-phenyl)-5-oxo-pyrrolidin-3-yl]-6-methylamino-pyrimidin-2-ylmethyl}-2-methoxy-N-methyl-acetamide hydrobromide

登记号

• MDL号: MFCD21606009
• PubChem SID: 162028283
• PubChem CID: 71298752

理论计算性质

• Acid pKa: 19.249098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.971917
• LogD (pH = 7.4): 0.9796951
• Log P: 0.97979516
• 摩尔折射率: 107.1899 cm^3
• 极化性: 39.792957 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false