5-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-8-(pyrrolidin-1-yl)quinoline

• ChemBase编号: 423600
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2c(nc[nH]2)C)n(c2c3c(c(N4CCCC4)cc2)nccc3)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1ccc(c2c1cccn2)N1CCCC1
• InChI: InChI=1S/C20H20N6/c1-14-18(24-13-23-14)20-22-9-12-26(20)16-6-7-17(25-10-2-3-11-25)19-15(16)5-4-8-21-19/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,24)
• InChIKey: MFNALCADEVOUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-8-(pyrrolidin-1-yl)quinoline
• IUPAC传统名: 5-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-8-(pyrrolidin-1-yl)quinoline
• 别名: 5-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-8-pyrrolidin-1-ylquinoline

理论计算性质

JChem

• Acid pKa: 12.109673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8894732
• LogD (pH = 7.4): 2.3550978
• Log P: 2.3655777
• 摩尔折射率: 122.4227 cm^3
• 极化性: 40.70146 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.16
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3