methyl({[4-(pyridin-2-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase ID: 488695
• Molecular Formular: C20H21N3
• Molecular Mass: 303.40084
• Monoisotopic Mass: 303.17354769
• SMILES: N(C(c1cnccc1)C)(Cc1ccc(c2ncccc2)cc1)C
• Canonical SMILES: CC(c1cccnc1)N(Cc1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C20H21N3/c1-16(19-6-5-12-21-14-19)23(2)15-17-8-10-18(11-9-17)20-7-3-4-13-22-20/h3-14,16H,15H2,1-2H3
• InChIKey: IVZZYSVXVCHVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(pyridin-2-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC Traditional name: methyl({[4-(pyridin-2-yl)phenyl]methyl})[1-(pyridin-3-yl)ethyl]amine
• Synonyms: N-methyl-1-pyridin-3-yl-N-(4-pyridin-2-ylbenzyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.96899
• LogD (pH = 7.4): 2.7675602
• Log P: 3.6534216
• Molar Refractivity: 94.0825 cm^3
• Polarizability: 38.10433 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -1.8
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5