N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 793750
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-14-21-12-18(20(25)23-14)19(24)22-11-16-8-5-9-17(10-16)26-13-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: SCMHOEWFKDGHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[3-(benzyloxy)benzyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.942822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.820499
• LogD (pH = 7.4): 3.8203835
• Log P: 3.8205044
• Molar Refractivity: 99.3046 cm^3
• Polarizability: 37.290493 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -4.38
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 6