N-ethyl-6-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 709805
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(n(ccn1)C(C)C)CN1CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-20-19(26)16-5-6-17(22-13-16)24-11-9-23(10-12-24)14-18-21-7-8-25(18)15(2)3/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,20,26)
• InChIKey: NLESWHIQYDRLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-{4-[(1-isopropylimidazol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: N-ethyl-6-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6228129
• LogD (pH = 7.4): 1.3792347
• Log P: 1.4125472
• Molar Refractivity: 104.3755 cm^3
• Polarizability: 38.94327 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.69
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6