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

• ChemBase ID: 638436
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H21N5O4/c1-10-19-13(7-14(23)20-10)11-4-3-5-22(9-11)15(24)6-12-8-18-17(26)21(2)16(12)25/h7-8,11H,3-6,9H2,1-2H3,(H,18,26)(H,19,20,23)
• InChIKey: QRUMJAGJMHVZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.542511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32037434
• LogD (pH = 7.4): 0.3200795
• Log P: 0.32038948
• Molar Refractivity: 92.9219 cm^3
• Polarizability: 35.05269 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: -0.67
• LOG S: -2.56
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 3