N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 740187
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN4O3S/c1-11(2)21-16-19-9-12(10-20-16)15(22)18-7-8-25(23,24)14-5-3-13(17)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: PAJSPDXUOKFJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.680103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9858359
• LogD (pH = 7.4): 0.9859183
• Log P: 0.98591954
• Molar Refractivity: 93.817 cm^3
• Polarizability: 35.231346 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.61