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

• ChemBase ID: 423281
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12c(c(C(=O)NCCCn3cncc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCCCn2cncc2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H22N4O/c1-13-5-6-16-17(11-14(2)22-18(16)15(13)3)19(24)21-7-4-9-23-10-8-20-12-23/h5-6,8,10-12H,4,7,9H2,1-3H3,(H,21,24)
• InChIKey: CZZDXIXVSJXGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.325393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7872703
• LogD (pH = 7.4): 2.261521
• Log P: 2.3303165
• Molar Refractivity: 95.4342 cm^3
• Polarizability: 37.014496 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: 2.44
• LOG S: -3.63
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5