[(4-ethyl-1,3-thiazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 725447
• Molecular Formular: C21H20N4S
• Molecular Mass: 360.4753
• Monoisotopic Mass: 360.14086766
• SMILES: n1c(scc1CC)CNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: CCc1csc(n1)CNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N4S/c1-2-19-14-26-20(25-19)13-22-10-15-11-23-21(24-12-15)18-8-7-16-5-3-4-6-17(16)9-18/h3-9,11-12,14,22H,2,10,13H2,1H3
• InChIKey: UBFLJPWNXSVBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-1,3-thiazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [(4-ethyl-1,3-thiazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-(4-ethyl-1,3-thiazol-2-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8955364
• LogD (pH = 7.4): 4.1438746
• Log P: 4.2490573
• Molar Refractivity: 116.198 cm^3
• Polarizability: 42.55292 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -3.26
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6