N-[2-(dimethylsulfamoyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 589038
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C15H19N5O3S/c1-20(2)24(22,23)9-8-16-14(21)12-10-17-15(18-11-12)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: GTCKEKOGDDFDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-{2-[(dimethylamino)sulfonyl]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754329
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.13552506
• LogD (pH = 7.4): 0.1355286
• Log P: 0.1355305
• Molar Refractivity: 91.1447 cm^3
• Polarizability: 34.84902 Å^3
• Polar Surface Area: 104.29 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: 0.48
• LOG S: -2.16
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6