3-{[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid

• ChemBase编号: 34878
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2c(c(c1)C)cc(NC(=O)CCC(=O)O)cc2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)NC(=O)CCC(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-11-17(23-9-7-22(2)8-10-23)21-16-4-3-14(12-15(13)16)20-18(24)5-6-19(25)26/h3-4,11-12H,5-10H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: IBCIUZOIGXKYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• IUPAC传统名: 3-{[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• 别名: 4-{[4-Methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino}-4-oxobutanoic acid

登记号

• MDL号: MFCD12027140
• PubChem SID: 160998185
• PubChem CID: 25219551

理论计算性质

• Acid pKa: 3.7185905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7007214
• LogD (pH = 7.4): -0.57720035
• Log P: -0.5073484
• 摩尔折射率: 101.569 cm^3
• 极化性: 38.913612 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5
• 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