3-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-2-one

• ChemBase ID: 514066
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: n1(c(c2cnc(nc2)SCCC)ncc1)C1C(=O)NCCC1
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1C1CCCNC1=O
• InChI: InChI=1S/C15H19N5OS/c1-2-8-22-15-18-9-11(10-19-15)13-16-6-7-20(13)12-4-3-5-17-14(12)21/h6-7,9-10,12H,2-5,8H2,1H3,(H,17,21)
• InChIKey: AGOWEHQOJWMZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-2-one
• IUPAC Traditional name: 3-{2-[2-(propylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}piperidin-2-one
• Synonyms: 3-{2-[2-(propylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4400817
• LogD (pH = 7.4): 1.7676982
• Log P: 1.7747378
• Molar Refractivity: 97.7919 cm^3
• Polarizability: 33.91851 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.82
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5