6-methyl-2-{[1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfanyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 494227
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CC(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-12-10-15(23)20-18(19-12)26-13(2)17(25)21-8-9-22(16(24)11-21)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11H2,1-2H3,(H,19,20,23)
• InChIKey: KIBCRILXBVPVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfanyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-{[1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfanyl}-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-{[1-methyl-2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]thio}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0473132
• LogD (pH = 7.4): 1.0286111
• Log P: 1.0475589
• Molar Refractivity: 100.9386 cm^3
• Polarizability: 38.193962 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.41
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4