N3-benzyl-N3,N5-diethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 380049
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N(Cc1ccccc1)CC
• InChI: InChI=1S/C22H29N3O3/c1-5-23-21(27)18-14-24(12-16(3)4)15-19(20(18)26)22(28)25(6-2)13-17-10-8-7-9-11-17/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,23,27)
• InChIKey: XQOSPDAXQNPRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N3,N5-diethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N3,N5-diethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N,N'-diethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5708206
• LogD (pH = 7.4): 2.570821
• Log P: 2.570821
• Molar Refractivity: 111.2482 cm^3
• Polarizability: 42.20468 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -4.74
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5