N-[(2,6-difluorophenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 450550
• Molecular Formular: C17H12F2N4O
• Molecular Mass: 326.3001864
• Monoisotopic Mass: 326.09791746
• SMILES: c1(CNC(=O)c2cnc(nc2)c2cnccc2)c(F)cccc1F
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1c(F)cccc1F
• InChI: InChI=1S/C17H12F2N4O/c18-14-4-1-5-15(19)13(14)10-23-17(24)12-8-21-16(22-9-12)11-3-2-6-20-7-11/h1-9H,10H2,(H,23,24)
• InChIKey: KHULBQGAOPYAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluorophenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,6-difluorophenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(2,6-difluorobenzyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.880118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1890166
• LogD (pH = 7.4): 2.1972299
• Log P: 2.197337
• Molar Refractivity: 94.997 cm^3
• Polarizability: 31.562147 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.38
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4