(2Z)-but-2-enedioic acid; 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one

• ChemBase编号: 312709
• 分子式: C32H29F3N6O6
• 平均质量: 650.6044696
• 单一同位素质量: 650.21006734
• SMILES: C(=O)(/C=C\C(=O)O)O.n1cc2c(c3cc(ccc13)c1cnc(cc1)OC)n(c(=O)n2C)c1cc(c(cc1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C\C(=O)O.COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C
• InChI: InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: YUXMAKUNSXIEKN-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one
• IUPAC传统名: 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one; maleic acid
• 别名: NVP-BGT226

登记号

• CAS号: 1245537-68-1

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3873118
• LogD (pH = 7.4): 2.936802
• Log P: 4.3673244
• 摩尔折射率: 140.8392 cm^3
• 极化性: 54.57969 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: PI3K, mTOR

产品相关信息

• 成盐信息: Free Base