[1-(4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine

• ChemBase ID: 527166
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(n(ccn1)CCn1cncc1)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nccn1CCn1cncc1)C)C
• InChI: InChI=1S/C18H23N5/c1-15(21(2)3)16-4-6-17(7-5-16)18-20-9-11-23(18)13-12-22-10-8-19-14-22/h4-11,14-15H,12-13H2,1-3H3
• InChIKey: NMBITAIUFHLBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine
• IUPAC Traditional name: [1-(4-{1-[2-(imidazol-1-yl)ethyl]imidazol-2-yl}phenyl)ethyl]dimethylamine
• Synonyms: 1-(4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8573313
• LogD (pH = 7.4): 0.6619201
• Log P: 2.368121
• Molar Refractivity: 103.9131 cm^3
• Polarizability: 36.24976 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -1.72
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6