2,6-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-4-carboxamide

• ChemBase ID: 602880
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-5-7-15(8-6-12)25(23,24)19-10-4-9-18-17(22)16-11-13(2)20-14(3)21-16/h5-8,11,19H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: JZKGLFGAQCEFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4292572
• LogD (pH = 7.4): 1.4289834
• Log P: 1.4293782
• Molar Refractivity: 96.5915 cm^3
• Polarizability: 37.10401 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -4.1
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6