4-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 674172
• Molecular Formular: C16H16FN5O2
• Molecular Mass: 329.3289432
• Monoisotopic Mass: 329.128803
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H16FN5O2/c1-9-7-12(21-16(18)20-9)15(24)22-6-5-19-14(23)13(22)10-3-2-4-11(17)8-10/h2-4,7-8,13H,5-6H2,1H3,(H,19,23)(H2,18,20,21)
• InChIKey: NHUVOCAKYKAUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(2-amino-6-methylpyrimidin-4-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.785552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51620024
• LogD (pH = 7.4): 0.5171183
• Log P: 0.5171316
• Molar Refractivity: 85.8688 cm^3
• Polarizability: 31.489086 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -2.37
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2