1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase ID: 832745
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-20-18(24)17-9-5-6-10-23(17)13-16-11-21-19(22-12-16)25-14-15-7-3-2-4-8-15/h2-4,7-8,11-12,17H,5-6,9-10,13-14H2,1H3,(H,20,24)
• InChIKey: HZGPLGGPSXWBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC Traditional name: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• Synonyms: 1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.112614
• LogD (pH = 7.4): 2.8503633
• Log P: 2.8758698
• Molar Refractivity: 103.3225 cm^3
• Polarizability: 39.78642 Å^3
• Polar Surface Area: 58.12 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: 1.72
• LOG S: -3.27
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6