6-ethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 540011
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-19-14-18(15-21(26)24-19)22(27)25(16-20-10-6-7-12-23-20)13-11-17-8-4-3-5-9-17/h3-10,12,14-15H,2,11,13,16H2,1H3,(H,24,26)
• InChIKey: KJXLUKKQGFSDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4179885
• Log P: 2.4183273
• Molar Refractivity: 107.3043 cm^3
• Polarizability: 40.486492 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.937911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4006515

供应商提供(Chembridge)

• Log P: 1.97
• LOG S: -2.22
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1