[(1-ethyl-1H-imidazol-5-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase ID: 500589
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(Cc1n(cnc1)CC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1cncn1CC)C
• InChI: InChI=1S/C17H23N5O/c1-4-22-12-18-10-13(22)11-21(2)8-7-17-19-15-6-5-14(23-3)9-16(15)20-17/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: HMJOBAOHLWSQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-imidazol-5-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC Traditional name: [(3-ethylimidazol-4-yl)methyl][2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(5-methoxy-1H-benzimidazol-2-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.121805
• LogD (pH = 7.4): 0.838342
• Log P: 1.4598969
• Molar Refractivity: 91.091 cm^3
• Polarizability: 35.989017 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.33
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7