N3-butyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 549620
• Molecular Formular: C23H29N5O3
• Molecular Mass: 423.50806
• Monoisotopic Mass: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)cc(cc2)C)C(C)C
• InChI: InChI=1S/C23H29N5O3/c1-5-6-8-24-22(30)18-13-28(15(2)3)14-19(21(18)29)23(31)25-11-17-12-27-9-7-16(4)10-20(27)26-17/h7,9-10,12-15H,5-6,8,11H2,1-4H3,(H,24,30)(H,25,31)
• InChIKey: UMRMJQYJYTXGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-1-isopropyl-N5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-butyl-1-isopropyl-N'-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3128331
• LogD (pH = 7.4): 1.8526553
• Log P: 1.8677046
• Molar Refractivity: 120.5485 cm^3
• Polarizability: 45.09849 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -6.72
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 5