3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase ID: 533908
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(COCC1)CO)C)O
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C15H23N3O4/c1-10-13(11(2)17-15(21)16-10)3-4-14(20)18-5-6-22-9-12(7-18)8-19/h12,19H,3-9H2,1-2H3,(H,16,17,21)
• InChIKey: AIFNUTCEZVEJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• Synonyms: 5-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.44440064
• LogD (pH = 7.4): -0.4443942
• Log P: -0.44439366
• Molar Refractivity: 81.2806 cm^3
• Polarizability: 31.118647 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.94
• LOG S: -1.11
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4