N-butyl-N-[(2-fluorophenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 865543
• Molecular Formular: C19H24FN3O2S
• Molecular Mass: 377.4761632
• Monoisotopic Mass: 377.15732624
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1c(F)cccc1)CCCC)C
• Canonical SMILES: CCCCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2S/c1-4-5-10-23(12-15-8-6-7-9-16(15)20)18(25)14(3)26-19-21-13(2)11-17(24)22-19/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,21,22,24)
• InChIKey: MXTKALNGUCVMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-fluorophenyl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-butyl-N-[(2-fluorophenyl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.445631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6333702
• LogD (pH = 7.4): 3.6008058
• Log P: 3.6338067
• Molar Refractivity: 104.1324 cm^3
• Polarizability: 39.207977 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.61
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 8