2-cyclopropyl-4-hydroxy-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 484640
• Molecular Formular: C15H16N4O4S
• Molecular Mass: 348.37694
• Monoisotopic Mass: 348.08922601
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nc(nc2)C2CC2)O)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O4S/c16-24(22,23)11-5-1-9(2-6-11)7-18-14(20)12-8-17-13(10-3-4-10)19-15(12)21/h1-2,5-6,8,10H,3-4,7H2,(H,18,20)(H2,16,22,23)(H,17,19,21)
• InChIKey: LKJDHNFBFGHBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.13406
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6763117
• LogD (pH = 7.4): 1.6755834
• Log P: 1.6763229
• Molar Refractivity: 87.7859 cm^3
• Polarizability: 33.520416 Å^3
• Polar Surface Area: 135.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.02
• LOG S: -3.03
• Polar Surface Area: 135.27 Å^2
• Rotatable Bonds: 5