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

• ChemBase ID: 625544
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cc(ccc2)C)cc1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H26N4O/c1-16(2)21-23-11-13-26(21)12-5-10-24-22(27)19-8-9-20(25-15-19)18-7-4-6-17(3)14-18/h4,6-9,11,13-16H,5,10,12H2,1-3H3,(H,24,27)
• InChIKey: IQQAGLYXGXSUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.970588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7370155
• LogD (pH = 7.4): 3.551672
• Log P: 3.7098603
• Molar Refractivity: 108.1296 cm^3
• Polarizability: 42.384693 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.67
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7