N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(quinolin-8-yl)pyridine-3-carboxamide

• ChemBase ID: 588690
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c3ncccc3ccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc2c1nccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C24H25N5O/c1-17(2)23-26-13-15-29(23)14-5-12-27-24(30)19-9-10-21(28-16-19)20-8-3-6-18-7-4-11-25-22(18)20/h3-4,6-11,13,15-17H,5,12,14H2,1-2H3,(H,27,30)
• InChIKey: MGKHLYRZRRTDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(quinolin-8-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(quinolin-8-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-quinolin-8-ylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.376738
• LogD (pH = 7.4): 3.195848
• Log P: 3.3540936
• Molar Refractivity: 117.0097 cm^3
• Polarizability: 47.27483 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.78
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7