3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 455226
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-10-7-11(2)19-17(23)15(10)18(24)22-8-12(9-22)16-20-13-5-3-4-6-14(13)21-16/h3-7,12H,8-9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VTPPLWQPEVORML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(1H-1,3-benzodiazol-2-yl)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.948658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6030676
• LogD (pH = 7.4): 0.7885173
• Log P: 0.7916512
• Molar Refractivity: 91.4737 cm^3
• Polarizability: 35.374775 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -2.14
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2