N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 500128
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: c1([nH]c(nc1C)CC)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CCc1nc(c([nH]1)CN(C1CC1)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C18H25N3S/c1-4-18-19-13(2)17(20-18)12-21(15-7-8-15)11-14-5-9-16(22-3)10-6-14/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: XPOKLVSGJWZIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• Synonyms: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9508439
• LogD (pH = 7.4): 2.9338918
• Log P: 3.4893992
• Molar Refractivity: 95.6748 cm^3
• Polarizability: 37.013966 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.5
• LOG S: -3.48
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7