N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide

• ChemBase编号: 313076
• 分子式: C27H28F3N7O3
• 平均质量: 555.5515296
• 单一同位素质量: 555.22057245
• SMILES: c1(cnc(nc1Nc1cccc(c1)NC(=O)C=C)Nc1c(cc(cc1)N1CCN(CC1)C(=O)C)OC)C(F)(F)F
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide
• IUPAC传统名: N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide
• 别名: CNX-419; AVL-301; CO-1686

登记号

• CAS号: 1374640-70-6

理论计算性质

• Acid pKa: 13.244964
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.083367
• LogD (pH = 7.4): 4.098868
• Log P: 4.099069
• 摩尔折射率: 146.6517 cm^3
• 极化性: 52.774647 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: EGFR

产品相关信息

• 成盐信息: Free Base