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

• ChemBase ID: 742899
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(C(=O)NCc2c(OCc3ccccc3)cccc2)cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-15-21-12-18(13-22-15)20(24)23-11-17-9-5-6-10-19(17)25-14-16-7-3-2-4-8-16/h2-10,12-13H,11,14H2,1H3,(H,23,24)
• InChIKey: FVFYIXTUCBAICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.13425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8235612
• LogD (pH = 7.4): 2.823579
• Log P: 2.82358
• Molar Refractivity: 97.0102 cm^3
• Polarizability: 36.679432 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.01
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6