N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 656548
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: n1c(c(C(=O)NCc2c(cc(cc2)OC)OC)cnc1c1ncccc1)O
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H18N4O4/c1-26-13-7-6-12(16(9-13)27-2)10-22-18(24)14-11-21-17(23-19(14)25)15-5-3-4-8-20-15/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: UFPMGBBAXGFXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-(2,4-dimethoxybenzyl)-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.617394
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8952293
• LogD (pH = 7.4): 2.895009
• Log P: 2.895265
• Molar Refractivity: 109.413 cm^3
• Polarizability: 37.861065 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.02
• LOG S: -3.6
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 6