5-chloro-N-[2-(dimethylamino)ethyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 712476
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C)C
• InChI: InChI=1S/C13H20ClN3O2/c1-8-10(12(18)15-9(2)11(8)14)13(19)17(5)7-6-16(3)4/h6-7H2,1-5H3,(H,15,18)
• InChIKey: NXGWRVOSQJYYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(dimethylamino)ethyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(dimethylamino)ethyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[2-(dimethylamino)ethyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.698243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6365843
• LogD (pH = 7.4): -0.8830291
• Log P: 0.033847358
• Molar Refractivity: 78.5716 cm^3
• Polarizability: 29.271782 Å^3
• Polar Surface Area: 52.65 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: -0.15
• LOG S: -2.47
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4