N5-cyclopentyl-1-(2-methylpropyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 648816
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1)CC=C
• InChI: InChI=1S/C22H31N3O3/c1-5-11-25(12-6-2)22(28)19-15-24(13-16(3)4)14-18(20(19)26)21(27)23-17-9-7-8-10-17/h5-6,14-17H,1-2,7-13H2,3-4H3,(H,23,27)
• InChIKey: VMQWAKZMGMWXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclopentyl-1-(2-methylpropyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclopentyl-1-(2-methylpropyl)-4-oxo-N3,N3-bis(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N,N-diallyl-N'-cyclopentyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9499323
• LogD (pH = 7.4): 2.9499333
• Log P: 2.9499335
• Molar Refractivity: 111.877 cm^3
• Polarizability: 42.45185 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -4.69
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8