1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase ID: 609045
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(C2CN(C(=O)CCc3c(nc(nc3C)O)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H27N5O2/c1-4-23-11-9-20-18(23)15-6-5-10-24(12-15)17(25)8-7-16-13(2)21-19(26)22-14(16)3/h9,11,15H,4-8,10,12H2,1-3H3,(H,21,22,26)
• InChIKey: HVLFRAGXKNYIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• Synonyms: 5-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7522835
• LogD (pH = 7.4): 1.3920592
• Log P: 1.4211113
• Molar Refractivity: 100.0394 cm^3
• Polarizability: 37.91789 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.78
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5