4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 482538
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O3/c1-27-12-11-24(14-15-7-9-21-10-8-15)20(26)17-13-22-18(23-19(17)25)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,23,25)
• InChIKey: WBBNJRNTHAUVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(2-methoxyethyl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.777417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.906329
• LogD (pH = 7.4): 3.015015
• Log P: 3.0168412
• Molar Refractivity: 112.7988 cm^3
• Polarizability: 39.011375 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -1.27
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 7