2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase ID: 627937
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(c(cnc1)CNCC(=O)NC(c1ccc(cc1)C)C)CC
• Canonical SMILES: CCn1cncc1CNCC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N4O/c1-4-21-12-19-10-16(21)9-18-11-17(22)20-14(3)15-7-5-13(2)6-8-15/h5-8,10,12,14,18H,4,9,11H2,1-3H3,(H,20,22)
• InChIKey: JYISOEXPXWXDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{[(3-ethylimidazol-4-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• Synonyms: 2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45114365
• LogD (pH = 7.4): 1.1827677
• Log P: 1.4627961
• Molar Refractivity: 88.6597 cm^3
• Polarizability: 34.040977 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.83
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7