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

• ChemBase ID: 499150
• Molecular Formular: C14H16ClN5
• Molecular Mass: 289.76334
• Monoisotopic Mass: 289.10942322
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)CCn1cncc1
• InChI: InChI=1S/C14H16ClN5/c1-19(6-7-20-5-4-16-10-20)9-14-17-12-3-2-11(15)8-13(12)18-14/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)
• InChIKey: SMEXNUPYCHBYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08248563
• LogD (pH = 7.4): 1.516862
• Log P: 1.7850388
• Molar Refractivity: 79.5835 cm^3
• Polarizability: 31.72795 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: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.65
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5