3-benzyl-4-(4-propylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase ID: 591248
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-6-16-15(12-20-13-22-16)19(25)23-10-9-21-18(24)17(23)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,17H,2,6,9-11H2,1H3,(H,21,24)
• InChIKey: WHGQHNXRVXPFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(4-propylpyrimidine-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(4-propylpyrimidine-5-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(4-propylpyrimidin-5-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5724691
• LogD (pH = 7.4): 1.5724846
• Log P: 1.572485
• Molar Refractivity: 95.3609 cm^3
• Polarizability: 36.109962 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -2.99
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5