4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 447686
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n1c(c(C(=O)NCc2ccc(cc2)O)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C19H17N3O3/c1-12-2-6-14(7-3-12)17-20-11-16(19(25)22-17)18(24)21-10-13-4-8-15(23)9-5-13/h2-9,11,23H,10H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: VIXGMLMSEAPNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(4-hydroxybenzyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.468041
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3543954
• LogD (pH = 7.4): 4.3507643
• Log P: 4.3544436
• Molar Refractivity: 106.0376 cm^3
• Polarizability: 36.05837 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.11
• LOG S: -3.72
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4