4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 706345
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14-6-8-15(9-7-14)18-21-13-16(19(26)22-18)20(27)23(2)11-12-24-10-4-3-5-17(24)25/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,22,26)
• InChIKey: CNOQSJMZZWHTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.789605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0588703
• LogD (pH = 7.4): 3.0587018
• Log P: 3.0588741
• Molar Refractivity: 114.1274 cm^3
• Polarizability: 39.24361 Å^3
• Polar Surface Area: 86.63 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: 1.25
• LOG S: -2.95
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5