2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 323707
• Molecular Formular: C17H15FN4O3S
• Molecular Mass: 374.3894032
• Monoisotopic Mass: 374.08488958
• SMILES: c1(C(=O)N(Cc2nccs2)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H15FN4O3S/c1-22(9-15-19-6-7-26-15)17(24)13-8-20-14(21-16(13)23)10-25-12-4-2-11(18)3-5-12/h2-8H,9-10H2,1H3,(H,20,21,23)
• InChIKey: OWUZURIRCQGSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.9120061
• Molar Refractivity: 93.8394 cm^3
• Polarizability: 34.96685 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.5638685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.911805
• LogD (pH = 7.4): 2.9117143

供应商提供(Chembridge)

• Log P: 1.42
• LOG S: -3.14
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1