4-hydroxy-2-(phenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 393589
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-18(21-10-8-14-5-4-9-20-11-14)16-12-22-17(23-19(16)25)13-26-15-6-2-1-3-7-15/h1-7,9,11-12H,8,10,13H2,(H,21,24)(H,22,23,25)
• InChIKey: SZMVJPNEIGXWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(phenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(phenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(phenoxymethyl)-N-(2-pyridin-3-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573166
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7277813
• LogD (pH = 7.4): 2.8177993
• Log P: 2.8194196
• Molar Refractivity: 96.789 cm^3
• Polarizability: 36.485218 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -1.79
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7