4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 566431
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: S1(=O)(=O)CCN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-25(24)10-8-22(9-11-25)14-15-12-20-19(21-13-15)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,12-13H,8-11,14H2
• InChIKey: FLFNHLVNWZTZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0426545
• LogD (pH = 7.4): 2.0431604
• Log P: 2.0431669
• Molar Refractivity: 108.7281 cm^3
• Polarizability: 40.519875 Å^3
• Polar Surface Area: 63.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.34
• Polar Surface Area: 63.16 Å^2