2-(4-fluorophenoxymethyl)-4-hydroxy-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 647898
• Molecular Formular: C18H15FN4O3
• Molecular Mass: 354.3351032
• Monoisotopic Mass: 354.11281858
• SMILES: c1(c(nc(nc1)COc1ccc(F)cc1)O)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H15FN4O3/c19-13-1-3-14(4-2-13)26-11-16-21-10-15(18(25)23-16)17(24)22-9-12-5-7-20-8-6-12/h1-8,10H,9,11H2,(H,22,24)(H,21,23,25)
• InChIKey: NHPVDEQOHDLWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.567518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.581486
• LogD (pH = 7.4): 2.690143
• Log P: 2.6920907
• Molar Refractivity: 92.2504 cm^3
• Polarizability: 34.36696 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -1.99
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6