3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 642575
• Molecular Formular: C17H23N5O4
• Molecular Mass: 361.39562
• Monoisotopic Mass: 361.17500424
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C17H23N5O4/c1-10-18-12(7-13(23)19-10)11-5-4-6-21(8-11)14(24)9-22-15(25)17(2,3)20-16(22)26/h7,11H,4-6,8-9H2,1-3H3,(H,20,26)(H,18,19,23)
• InChIKey: XGAQEAJFXHXFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.036756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.43700805
• LogD (pH = 7.4): 0.43692112
• Log P: 0.43702045
• Molar Refractivity: 92.667 cm^3
• Polarizability: 35.302322 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.1
• LOG S: -2.21
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 3