5-[4-(5-methylpyrimidin-2-yl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 745796
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(ncc(cn1)C)c1ccc(c2c[nH]c(=O)cc2)cc1
• Canonical SMILES: Cc1cnc(nc1)c1ccc(cc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H13N3O/c1-11-8-18-16(19-9-11)13-4-2-12(3-5-13)14-6-7-15(20)17-10-14/h2-10H,1H3,(H,17,20)
• InChIKey: CFQAXQUFOVHBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(5-methylpyrimidin-2-yl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyridin-2-one
• Synonyms: 5-[4-(5-methylpyrimidin-2-yl)phenyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.814789
• LogD (pH = 7.4): 2.8147852
• Log P: 2.8148422
• Molar Refractivity: 89.5389 cm^3
• Polarizability: 29.864243 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -2.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2