N3-(cyclohexylmethyl)-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 649788
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CC(n1cc(C(=O)NCC2CCCCC2)c(=O)c(c1)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H33N3O3/c1-17(2)29-15-22(25(31)27-14-18-8-4-3-5-9-18)24(30)23(16-29)26(32)28-21-12-19-10-6-7-11-20(19)13-21/h6-7,10-11,15-18,21H,3-5,8-9,12-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: HJPAGKJHQGJRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclohexylmethyl)-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclohexylmethyl)-N5-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(cyclohexylmethyl)-N'-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6652083
• LogD (pH = 7.4): 3.6652088
• Log P: 3.6652088
• Molar Refractivity: 125.7573 cm^3
• Polarizability: 48.112686 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: 2.8
• LOG S: -7.87
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5