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

• ChemBase ID: 576968
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C19H22N4O/c1-13-5-6-18-16(11-13)17(12-14(2)22-18)19(24)21-7-4-9-23-10-8-20-15(23)3/h5-6,8,10-12H,4,7,9H2,1-3H3,(H,21,24)
• InChIKey: NCNGVLMBARXNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9214071
• LogD (pH = 7.4): 1.6949141
• Log P: 1.9399598
• Molar Refractivity: 94.8337 cm^3
• Polarizability: 37.014275 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: 2.06
• LOG S: -3.31
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5