2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 448222
• Molecular Formular: C15H14FN7O3
• Molecular Mass: 359.3151632
• Monoisotopic Mass: 359.11421556
• SMILES: c1(nnn[nH]1)C(NC(=O)c1c(nc(nc1)COc1ccc(F)cc1)O)C
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H14FN7O3/c1-8(13-20-22-23-21-13)18-14(24)11-6-17-12(19-15(11)25)7-26-10-4-2-9(16)3-5-10/h2-6,8H,7H2,1H3,(H,18,24)(H,17,19,25)(H,20,21,22,23)
• InChIKey: AWNMEAHBDQEPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0460567
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.710966
• LogD (pH = 7.4): 0.38002762
• Log P: 1.924707
• Molar Refractivity: 90.4888 cm^3
• Polarizability: 32.34406 Å^3
• Polar Surface Area: 138.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 0.52
• LOG S: -2.26
• Polar Surface Area: 138.8 Å^2
• Rotatable Bonds: 6