2,7,8-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 746507
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12c(c(C(=O)NCCCn3c(ncc3)C)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCCCn2ccnc2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H24N4O/c1-13-6-7-17-18(12-14(2)23-19(17)15(13)3)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: ZHWACRQYAAAQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[3-(2-methylimidazol-1-yl)propyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.325393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4302918
• LogD (pH = 7.4): 2.2082772
• Log P: 2.453381
• Molar Refractivity: 99.8749 cm^3
• Polarizability: 38.780174 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