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

• ChemBase ID: 326455
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C19H18N4O3/c24-18(21-11-8-14-6-9-20-10-7-14)16-12-22-17(23-19(16)25)13-26-15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H,21,24)(H,22,23,25)
• InChIKey: YLRIUAPPZBFUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7021415
• LogD (pH = 7.4): 2.817358
• Log P: 2.8194196
• Molar Refractivity: 96.789 cm^3
• Polarizability: 36.485065 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