5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 368793
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)16-21-11-14(17(24)22-16)18(25)23-8-6-19(26,7-9-23)15-5-4-13(3)10-20-15/h4-5,10-12,26H,6-9H2,1-3H3,(H,21,22,24)
• InChIKey: XKYCSVQMNCAVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49126458
• LogD (pH = 7.4): 0.59763634
• Log P: 0.6099915
• Molar Refractivity: 96.9798 cm^3
• Polarizability: 37.221275 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.7
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3