4-hydroxy-2-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 609289
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C17H16N4O3S/c22-16(18-7-6-12-10-25-11-20-12)14-8-19-15(21-17(14)23)9-24-13-4-2-1-3-5-13/h1-5,8,10-11H,6-7,9H2,(H,18,22)(H,19,21,23)
• InChIKey: DRNGQXHCVWCEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(phenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6827576
• LogD (pH = 7.4): 2.6828036
• Log P: 2.6830904
• Molar Refractivity: 93.5765 cm^3
• Polarizability: 35.211964 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -2.88
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7