2,3,6-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 734773
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCCn1ccnc1C)c(c(n2)C)C
• InChI: InChI=1S/C20H24N4O/c1-13-6-7-18-17(12-13)19(14(2)15(3)23-18)20(25)22-8-5-10-24-11-9-21-16(24)4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,22,25)
• InChIKey: DGFGXUSKJAEBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-[3-(2-methylimidazol-1-yl)propyl]quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4271952
• LogD (pH = 7.4): 2.2082372
• Log P: 2.453381
• Molar Refractivity: 99.8749 cm^3
• Polarizability: 38.77962 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.81
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5