[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](1H-imidazol-4-ylmethyl)methylamine

• ChemBase ID: 544768
• Molecular Formular: C13H14ClN5
• Molecular Mass: 275.73676
• Monoisotopic Mass: 275.09377315
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1nc[nH]c1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1c[nH]cn1
• InChI: InChI=1S/C13H14ClN5/c1-19(6-10-5-15-8-16-10)7-13-17-11-3-2-9(14)4-12(11)18-13/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
• InChIKey: MYALIMNVINEVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](1H-imidazol-4-ylmethyl)methylamine
• IUPAC Traditional name: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](1H-imidazol-4-ylmethyl)methylamine
• Synonyms: 1-(5-chloro-1H-benzimidazol-2-yl)-N-(1H-imidazol-4-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.366503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.687091
• LogD (pH = 7.4): 1.5268161
• Log P: 1.5655869
• Molar Refractivity: 74.6882 cm^3
• Polarizability: 29.963919 Å^3
• Polar Surface Area: 60.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -1.6
• Polar Surface Area: 60.6 Å^2