4-hydroxy-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 375002
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: c1(C(=O)NC(c2ccc(S(=O)(=O)C)cc2)CC)c(nc(nc1)C)O
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C16H19N3O4S/c1-4-14(11-5-7-12(8-6-11)24(3,22)23)19-16(21)13-9-17-10(2)18-15(13)20/h5-9,14H,4H2,1-3H3,(H,19,21)(H,17,18,20)
• InChIKey: HDNJCXXKFFNOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[1-(4-methanesulfonylphenyl)propyl]-2-methylpyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0510747
• LogD (pH = 7.4): 2.050959
• Log P: 2.0510802
• Molar Refractivity: 91.1752 cm^3
• Polarizability: 34.904743 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -2.32
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 5