N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}quinoxalin-2-amine

• ChemBase ID: 633276
• Molecular Formular: C23H21N5
• Molecular Mass: 367.44634
• Monoisotopic Mass: 367.1796957
• SMILES: N1(c2c(CNc3nc4c(nc3)cccc4)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: c1ccc(c(n1)N1CCc2c(C1)cccc2)CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H21N5/c1-2-7-19-16-28(13-11-17(19)6-1)23-18(8-5-12-24-23)14-26-22-15-25-20-9-3-4-10-21(20)27-22/h1-10,12,15H,11,13-14,16H2,(H,26,27)
• InChIKey: ZLLGEDIFRXCVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}quinoxalin-2-amine
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}quinoxalin-2-amine
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}quinoxalin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.930689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6764567
• LogD (pH = 7.4): 4.3182096
• Log P: 4.3399777
• Molar Refractivity: 113.0777 cm^3
• Polarizability: 43.227753 Å^3
• Polar Surface Area: 53.94 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: 3.47
• LOG S: -4.84
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4