1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 501881
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1C(C(=O)NC)CCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CNC(=O)C1CCCN1Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-9-13-27-18(15-26-12-7-8-17(26)21(28)23-2)20(24-19(27)14-16)22(29)25-10-5-3-4-6-11-25/h9,13-14,17H,3-8,10-12,15H2,1-2H3,(H,23,28)
• InChIKey: LSGFSIPDIWRRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40269214
• LogD (pH = 7.4): 1.546944
• Log P: 1.6256168
• Molar Refractivity: 114.7304 cm^3
• Polarizability: 43.11252 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.42
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 4