N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 397601
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c(c(c([nH]c1=O)C)C)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-14-15(2)19(20(25)23-16(14)3)21(26)24(18-10-5-4-6-11-18)13-17-9-7-8-12-22-17/h7-9,12,18H,4-6,10-11,13H2,1-3H3,(H,23,25)
• InChIKey: NFXMVYORSWPRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.284927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3031895
• LogD (pH = 7.4): 2.3205755
• Log P: 2.3208528
• Molar Refractivity: 103.066 cm^3
• Polarizability: 39.367653 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.56
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4