N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 711046
• Molecular Formular: C25H29N3OS
• Molecular Mass: 419.58226
• Monoisotopic Mass: 419.20313356
• SMILES: c1(nc2c(cc1CNC1c3c(CCC1)cccc3)ccc(c2)SC)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1CCCc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C25H29N3OS/c1-30-21-10-9-19-15-20(25(27-24(19)16-21)28-11-13-29-14-12-28)17-26-23-8-4-6-18-5-2-3-7-22(18)23/h2-3,5,7,9-10,15-16,23,26H,4,6,8,11-14,17H2,1H3
• InChIKey: XJNMDBYMIPTSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5465364
• LogD (pH = 7.4): 4.1140857
• Log P: 5.5147333
• Molar Refractivity: 126.5972 cm^3
• Polarizability: 49.869003 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -5.27
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4