2-cyclopropyl-N-[2-(dimethylsulfamoyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 535925
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20N4O3S/c1-9-11(8-15-12(16-9)10-4-5-10)13(18)14-6-7-21(19,20)17(2)3/h8,10H,4-7H2,1-3H3,(H,14,18)
• InChIKey: ZESCSBHEXSGWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-(dimethylsulfamoyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(dimethylsulfamoyl)ethyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-{2-[(dimethylamino)sulfonyl]ethyl}-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45948938
• LogD (pH = 7.4): -0.4593934
• Log P: -0.4593919
• Molar Refractivity: 79.3276 cm^3
• Polarizability: 30.634941 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.69
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5