N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase ID: 745196
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21FN4O3/c1-12-11-13(2)23(18(26)22-12)10-9-20-16(24)7-8-21-17(25)14-5-3-4-6-15(14)19/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: UUECBZBWDPUZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}-3-oxopropyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.247301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18588555
• LogD (pH = 7.4): 0.18588555
• Log P: 0.1858861
• Molar Refractivity: 96.0545 cm^3
• Polarizability: 35.344467 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.4
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7