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

• ChemBase ID: 786135
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(C)cccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H26N4O/c1-16(2)21-23-12-14-26(21)13-6-11-24-22(27)18-9-10-20(25-15-18)19-8-5-4-7-17(19)3/h4-5,7-10,12,14-16H,6,11,13H2,1-3H3,(H,24,27)
• InChIKey: OMRURHSILXJUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.737578
• LogD (pH = 7.4): 3.5516791
• Log P: 3.7098603
• Molar Refractivity: 108.1296 cm^3
• Polarizability: 42.384617 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