4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 695580
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: S(=O)(=O)(c1ccc(c2nc(c3c(nc(cc3)C)C)ccn2)cc1)N(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-5-10-17(14(2)21-13)18-11-12-20-19(22-18)15-6-8-16(9-7-15)26(24,25)23(3)4/h5-12H,1-4H3
• InChIKey: KZBQPXUGRJIOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N,N-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2623227
• LogD (pH = 7.4): 2.739912
• Log P: 2.7513702
• Molar Refractivity: 111.875 cm^3
• Polarizability: 41.359806 Å^3
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -4.69
• Polar Surface Area: 76.05 Å^2
• Rotatable Bonds: 3