2-(methylsulfanyl)-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase ID: 779804
• Molecular Formular: C19H23N3OS2
• Molecular Mass: 373.53542
• Monoisotopic Mass: 373.12825437
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H23N3OS2/c1-24-17-8-4-3-7-16(17)18(23)15-6-5-9-22(13-15)12-14-10-20-19(25-2)21-11-14/h3-4,7-8,10-11,15H,5-6,9,12-13H2,1-2H3
• InChIKey: YXLYWJOFESZDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)pyrimidine
• Synonyms: [2-(methylthio)phenyl](1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.190105
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7944598
• LogD (pH = 7.4): 3.848121
• Log P: 3.9096098
• Molar Refractivity: 108.7738 cm^3
• Polarizability: 41.678898 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -3.79
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4