4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)

• ChemBase编号: 312987
• 分子式: C31H35F3N6O7S2
• 平均质量: 724.7708096
• 单一同位素质量: 724.19607415
• SMILES: c1cc(cc(c1C)C#Cc1cc2c(nc1)[nH]nc2)C(=O)Nc1cc(c(cc1)CN1CCN(CC1)C)C(F)(F)F.CS(=O)(=O)O.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CS(=O)(=O)O.CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C
• InChI: InChI=1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4)
• InChIKey: LEVIGHXVOVROGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)
• IUPAC传统名: 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{1H-pyrazolo[3,4-b]pyridin-5-yl}ethynyl)benzamide; bis(methanesulfonic acid)
• 别名: GZD824

登记号

• CAS号: 1421783-64-3

理论计算性质

• 摩尔折射率: 142.8466 cm^3
• 极化性: 53.921295 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 11.1471615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.352873
• LogD (pH = 7.4): 4.0944176
• Log P: 4.8388376

分子性质

药理学性质

• 作用靶点: Bcr-Abl

产品相关信息

• 成盐信息: Mesylate