N,5,6-trimethyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 404901
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-12-19(20(25)22-16(15)2)21(26)23(3)13-17-8-4-5-9-18(17)14-24-10-6-7-11-24/h4-5,8-9,12H,6-7,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: XBFXPWVFMAQFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5,6-trimethyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,5,6-trimethyl-2-oxo-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• Synonyms: N,5,6-trimethyl-2-oxo-N-[2-(1-pyrrolidinylmethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4552174
• LogD (pH = 7.4): 0.12271647
• Log P: 1.6808925
• Molar Refractivity: 106.5326 cm^3
• Polarizability: 39.949635 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -3.0
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5