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

• ChemBase ID: 844361
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O4/c1-11-2-3-13(18-9-11)17(25)4-6-21(7-5-17)14(22)8-12-10-19-16(24)20-15(12)23/h2-3,9-10,25H,4-8H2,1H3,(H2,19,20,23,24)
• InChIKey: NCVFKTUQOOTANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673423
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1657221
• LogD (pH = 7.4): -1.0511179
• Log P: -1.0471034
• Molar Refractivity: 88.9472 cm^3
• Polarizability: 34.079224 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.39
• LOG S: -2.69
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 3