[(1-benzyl-1H-imidazol-2-yl)methyl](1H-imidazol-4-ylmethyl)methylamine

• ChemBase ID: 426133
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(Cc1nc[nH]c1)C
• Canonical SMILES: CN(Cc1nccn1Cc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H19N5/c1-20(11-15-9-17-13-19-15)12-16-18-7-8-21(16)10-14-5-3-2-4-6-14/h2-9,13H,10-12H2,1H3,(H,17,19)
• InChIKey: NMIBDYZXGKALIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzyl-1H-imidazol-2-yl)methyl](1H-imidazol-4-ylmethyl)methylamine
• IUPAC Traditional name: [(1-benzylimidazol-2-yl)methyl](1H-imidazol-4-ylmethyl)methylamine
• Synonyms: 1-(1-benzyl-1H-imidazol-2-yl)-N-(1H-imidazol-4-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31107867
• LogD (pH = 7.4): 1.4579884
• Log P: 1.5049632
• Molar Refractivity: 83.437 cm^3
• Polarizability: 31.95839 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -1.43
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6