[(8-chloroquinolin-2-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 828779
• Molecular Formular: C15H15ClN4
• Molecular Mass: 286.7594
• Monoisotopic Mass: 286.09852418
• SMILES: n1c2c(Cl)cccc2ccc1CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C15H15ClN4/c1-20(10-14-17-7-8-18-14)9-12-6-5-11-3-2-4-13(16)15(11)19-12/h2-8H,9-10H2,1H3,(H,17,18)
• InChIKey: OJBWSFFGTGTQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-chloroquinolin-2-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: [(8-chloroquinolin-2-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-(8-chloroquinolin-2-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6783056
• LogD (pH = 7.4): 2.404701
• Log P: 2.4369833
• Molar Refractivity: 79.699 cm^3
• Polarizability: 32.294632 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -2.19
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4