N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 482902
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(=O)cc(n(c1C)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O3/c1-5-26-13-8-10-20(26)16-25-24(29)23-18(3)27(17(2)15-21(23)28)14-12-19-9-6-7-11-22(19)30-4/h6-7,9,11,15,20H,5,8,10,12-14,16H2,1-4H3,(H,25,29)
• InChIKey: CHFFXVJTLRKICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19656664
• LogD (pH = 7.4): 1.968832
• Log P: 2.7614017
• Molar Refractivity: 123.1522 cm^3
• Polarizability: 46.07906 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.97
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6