N-[(2-ethoxypyridin-3-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 687523
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(c(C(=O)NCc2c(nccc2)OCC)cnc1c1ccccc1)O
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-2-26-19-14(9-6-10-20-19)11-22-17(24)15-12-21-16(23-18(15)25)13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: PRJJFMHAUBOPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.785748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6797738
• LogD (pH = 7.4): 3.680214
• Log P: 3.6803951
• Molar Refractivity: 108.3839 cm^3
• Polarizability: 37.1602 Å^3
• Polar Surface Area: 97.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 3.02
• LOG S: -4.33
• Polar Surface Area: 97.23 Å^2