N-[furan-2-yl(phenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 758272
• Molecular Formular: C21H16N4O2
• Molecular Mass: 356.37734
• Monoisotopic Mass: 356.12732577
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)C(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H16N4O2/c26-21(17-13-23-20(24-14-17)16-8-10-22-11-9-16)25-19(18-7-4-12-27-18)15-5-2-1-3-6-15/h1-14,19H,(H,25,26)
• InChIKey: BYUJJRSEDISGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[furan-2-yl(phenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[furan-2-yl(phenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-furyl(phenyl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.981507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7435932
• LogD (pH = 7.4): 2.7455175
• Log P: 2.745543
• Molar Refractivity: 111.2379 cm^3
• Polarizability: 38.64191 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.34
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5