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

• ChemBase ID: 423600
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-8-(pyrrolidin-1-yl)quinoline
• IUPAC Traditional name: 5-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-8-(pyrrolidin-1-yl)quinoline
• Synonyms: 5-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-8-pyrrolidin-1-ylquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.109673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8894732
• LogD (pH = 7.4): 2.3550978
• Log P: 2.3655777
• Molar Refractivity: 122.4227 cm^3
• Polarizability: 40.70146 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.16
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3