2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 565188
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1nccc(c1)C(=O)N)C
• InChI: InChI=1S/C17H24N6O/c1-3-15-20-12(2)14(21-15)11-22-6-8-23(9-7-22)16-10-13(17(18)24)4-5-19-16/h4-5,10H,3,6-9,11H2,1-2H3,(H2,18,24)(H,20,21)
• InChIKey: VVWDRPXCFVOVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• Synonyms: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4835197
• LogD (pH = 7.4): 0.43519175
• Log P: 0.6368096
• Molar Refractivity: 94.8757 cm^3
• Polarizability: 35.193268 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.91
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5