[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase ID: 535294
• Molecular Formular: C16H20ClN5
• Molecular Mass: 317.8165
• Monoisotopic Mass: 317.14072335
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H20ClN5/c1-11(2)22-10-18-7-13(22)8-21(3)9-16-19-14-5-4-12(17)6-15(14)20-16/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
• InChIKey: KNTUCKKIJZVKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC Traditional name: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl][(3-isopropylimidazol-4-yl)methyl]methylamine
• Synonyms: 1-(5-chloro-1H-benzimidazol-2-yl)-N-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4607414
• LogD (pH = 7.4): 2.3479426
• Log P: 2.4011753
• Molar Refractivity: 89.152 cm^3
• Polarizability: 35.410366 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: 2.47
• LOG S: -2.62
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5