N-{[4-(isoquinolin-5-yl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 837976
• Molecular Formular: C19H18N2
• Molecular Mass: 274.35962
• Monoisotopic Mass: 274.14699859
• SMILES: c1(c2c(cncc2)ccc1)c1ccc(CNC2CC2)cc1
• Canonical SMILES: c1ncc2c(c1)c(ccc2)c1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C19H18N2/c1-2-16-13-20-11-10-19(16)18(3-1)15-6-4-14(5-7-15)12-21-17-8-9-17/h1-7,10-11,13,17,21H,8-9,12H2
• InChIKey: JBHNLEWDQXILMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(isoquinolin-5-yl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-(isoquinolin-5-yl)phenyl]methyl}cyclopropanamine
• Synonyms: N-(4-isoquinolin-5-ylbenzyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17950194
• LogD (pH = 7.4): 1.4529657
• Log P: 3.416189
• Molar Refractivity: 85.9467 cm^3
• Polarizability: 36.32046 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -3.08
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4