1-cyclopentyl-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 727809
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C1CCCC1
• InChI: InChI=1S/C24H27N3O3/c1-2-11-25-23(29)20-14-27(19-9-5-6-10-19)15-21(22(20)28)24(30)26-18-12-16-7-3-4-8-17(16)13-18/h2-4,7-8,14-15,18-19H,1,5-6,9-13H2,(H,25,29)(H,26,30)
• InChIKey: SWVQRSLHFMZBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8527775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.863494
• LogD (pH = 7.4): 2.8634942
• Log P: 2.8634942
• Molar Refractivity: 116.4208 cm^3
• Polarizability: 44.188858 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -7.11
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6