methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](quinoxalin-5-ylmethyl)amine

• ChemBase ID: 631834
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1c2nccnc2ccc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1nccn2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H24N4/c1-24(13-18-8-5-9-20-21(18)23-11-10-22-20)15-19-12-16-6-3-4-7-17(16)14-25(19)2/h3-11,19H,12-15H2,1-2H3
• InChIKey: PXGQODTWVZVAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl](quinoxalin-5-ylmethyl)amine
• IUPAC Traditional name: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl](quinoxalin-5-ylmethyl)amine
• Synonyms: N-methyl-1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-(5-quinoxalinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3729885
• LogD (pH = 7.4): 1.1220008
• Log P: 3.0832484
• Molar Refractivity: 101.6046 cm^3
• Polarizability: 40.88597 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.19
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4