{[4-(1H-imidazol-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 363204
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1(cncc1)c1ccc(CN(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H17N5/c1-19(11-15-17-6-7-18-15)10-13-2-4-14(5-3-13)20-9-8-16-12-20/h2-9,12H,10-11H2,1H3,(H,17,18)
• InChIKey: ULZQOUKQNBKRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4147813
• LogD (pH = 7.4): 1.1927177
• Log P: 1.3569766
• Molar Refractivity: 89.4435 cm^3
• Polarizability: 30.885326 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -1.39
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5