2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

• ChemBase编号: 4149
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: CC(C)[C@@]1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O
• Canonical SMILES: CC([C@@]1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C
• InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1
• InChIKey: CABMTIJINOIHOD-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
• IUPAC传统名: @imazaquin
• 别名: IMAZAQUIN

登记号

• PubChem SID: 160967581; 46507198
• PubChem CID: 909781

理论计算性质

JChem

• Acid pKa: 3.6689467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0024773
• LogD (pH = 7.4): -0.48096457
• Log P: 2.726477
• 摩尔折射率: 84.1053 cm^3
• 极化性: 33.360676 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.58
• LOG S: -3.71
• 溶解度: 6.04e-02 g/l

详细说明

DrugBank - DB04582

Drug information: experimental