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

• ChemBase ID: 320444
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(CO)cccc2)cc1)C(C)C
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)21-23-11-13-26(21)12-5-10-24-22(28)17-8-9-20(25-14-17)19-7-4-3-6-18(19)15-27/h3-4,6-9,11,13-14,16,27H,5,10,12,15H2,1-2H3,(H,24,28)
• InChIKey: XEDIUTOJTXKIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4570558
• LogD (pH = 7.4): 2.2709112
• Log P: 2.429089
• Molar Refractivity: 109.9043 cm^3
• Polarizability: 43.055305 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8