3-({[2-(1H-imidazol-1-yl)phenyl]methyl}amino)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 612008
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)CCNCc2c(n3cncc3)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNCc1ccccc1n1ccnc1
• InChI: InChI=1S/C22H24N4O/c27-22(25-13-10-18-5-1-2-7-20(18)16-25)9-11-23-15-19-6-3-4-8-21(19)26-14-12-24-17-26/h1-8,12,14,17,23H,9-11,13,15-16H2
• InChIKey: PDENACUWQGYLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(1H-imidazol-1-yl)phenyl]methyl}amino)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-({[2-(imidazol-1-yl)phenyl]methyl}amino)propan-1-one
• Synonyms: 3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[2-(1H-imidazol-1-yl)benzyl]-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1495366
• LogD (pH = 7.4): 0.6410592
• Log P: 2.4145262
• Molar Refractivity: 117.5762 cm^3
• Polarizability: 41.92667 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.02
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6