N3-(cyclohexylmethyl)-1-cyclopropyl-N5-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 370090
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C26H31N5O3/c1-17-6-5-9-23-29-19(14-31(17)23)13-28-26(34)22-16-30(20-10-11-20)15-21(24(22)32)25(33)27-12-18-7-3-2-4-8-18/h5-6,9,14-16,18,20H,2-4,7-8,10-13H2,1H3,(H,27,33)(H,28,34)
• InChIKey: WFKYMQIORPTZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(cyclohexylmethyl)-1-cyclopropyl-N'-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.415999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4695435
• LogD (pH = 7.4): 2.020738
• Log P: 2.0364103
• Molar Refractivity: 130.5722 cm^3
• Polarizability: 49.165997 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -6.7
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 7