2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 838730
• Molecular Formular: C17H16FN5O3
• Molecular Mass: 357.3390432
• Monoisotopic Mass: 357.12371762
• SMILES: c1(C(=O)NC(c2ncc[nH]2)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C17H16FN5O3/c1-10(15-19-6-7-20-15)22-16(24)13-8-21-14(23-17(13)25)9-26-12-4-2-11(18)3-5-12/h2-8,10H,9H2,1H3,(H,19,20)(H,22,24)(H,21,23,25)
• InChIKey: JKTGXCZRCLIZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.561412
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8390666
• LogD (pH = 7.4): 2.4383237
• Log P: 2.4608133
• Molar Refractivity: 91.183 cm^3
• Polarizability: 33.969044 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.06
• LOG S: -2.71
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6