5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase编号: 313055
• 分子式: C17H15BrF2N4O3
• 平均质量: 441.2268064
• 单一同位素质量: 440.0295588
• SMILES: c12c(cc(c(c1F)Nc1c(cc(cc1)Br)F)C(=O)NOCCO)n(cn2)C
• Canonical SMILES: OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F
• InChI: InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
• InChIKey: ACWZRVQXLIRSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC传统名: 6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboxamide
• 别名: MEK162 (ARRY-162, ARRY-438162)

登记号

• CAS号: 606143-89-9

理论计算性质

• Acid pKa: 10.257949
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6305187
• LogD (pH = 7.4): 3.8090048
• Log P: 3.8125796
• 摩尔折射率: 98.0246 cm^3
• 极化性: 37.349392 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: MEK

产品相关信息

• 成盐信息: Free Base