1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase ID: 340930
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-5-15(8-13(12)2)10-22-6-7-23(11-17(22)24)19(26)16-9-20-14(3)21-18(16)25/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,21,25)
• InChIKey: SFRGMNYFFGVJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.27
• LOG S: -3.33
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 98.9391 cm^3
• Polarizability: 36.58872 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.93177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5558577
• LogD (pH = 7.4): 2.555739
• Log P: 2.5558631