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

• ChemBase ID: 632183
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: c1(n(ccn1)CCN1C(=O)NCC1)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C15H20N6OS/c1-2-9-23-14-18-10-12(11-19-14)13-16-3-5-20(13)7-8-21-6-4-17-15(21)22/h3,5,10-11H,2,4,6-9H2,1H3,(H,17,22)
• InChIKey: ZZPYSZDWSCIWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8500429
• LogD (pH = 7.4): 1.2178767
• Log P: 1.2264117
• Molar Refractivity: 101.5968 cm^3
• Polarizability: 35.062485 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.96
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7