N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 866211
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: n1c(cc(o1)CN(C(=O)c1cnc(nc1)c1ccncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H17N5O2/c1-26(14-18-11-19(25-28-18)15-5-3-2-4-6-15)21(27)17-12-23-20(24-13-17)16-7-9-22-10-8-16/h2-13H,14H2,1H3
• InChIKey: UPBBXVTZRPRWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5199406
• LogD (pH = 7.4): 2.5218601
• Log P: 2.5218847
• Molar Refractivity: 115.5446 cm^3
• Polarizability: 40.967484 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -2.34
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5