4-{[3-(5-fluoro-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 530719
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN2CCN(C(=O)N(C)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F)N(C)C
• InChI: InChI=1S/C19H24FN5O2/c1-13-16(20)18(26)22-17(21-13)15-6-4-5-14(11-15)12-24-7-9-25(10-8-24)19(27)23(2)3/h4-6,11H,7-10,12H2,1-3H3,(H,21,22,26)
• InChIKey: GYLKLCUFKBVKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(5-fluoro-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-{[3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-[3-(5-fluoro-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]-N,N-dimethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.403995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24202032
• LogD (pH = 7.4): 0.53555
• Log P: 0.5949894
• Molar Refractivity: 103.3763 cm^3
• Polarizability: 38.09655 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.58
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3