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

• ChemBase ID: 426777
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S1(=O)(=O)CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H19N3O3S/c1-22-15-4-2-14(3-5-15)16-17-10-13(11-18-16)12-19-6-8-23(20,21)9-7-19/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: WZGABYANKBZPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.507637 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.845687
• LogD (pH = 7.4): 0.8462061
• Log P: 0.84621274
• Molar Refractivity: 98.7411 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -1.28