4-hydroxy-2-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 594568
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C16H20N4O4S/c1-11-4-6-13(7-5-11)25(23,24)19-9-3-8-17-15(21)14-10-18-12(2)20-16(14)22/h4-7,10,19H,3,8-9H2,1-2H3,(H,17,21)(H,18,20,22)
• InChIKey: OUEPZCTZLUKGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294799
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8384513
• LogD (pH = 7.4): 1.8379492
• Log P: 1.8384616
• Molar Refractivity: 94.6664 cm^3
• Polarizability: 35.9915 Å^3
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.16
• LOG S: -2.85
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 6