4-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]phenol

• ChemBase ID: 862050
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(nc2n(c1CNCCc1ccc(cc1)O)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCc1ccc(cc1)O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H30N4O2/c1-18-11-15-28-21(17-25-12-10-19-6-8-20(29)9-7-19)23(26-22(28)16-18)24(30)27-13-4-2-3-5-14-27/h6-9,11,15-16,25,29H,2-5,10,12-14,17H2,1H3
• InChIKey: PKTPTWIUPIAVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]phenol
• IUPAC Traditional name: 4-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]phenol
• Synonyms: 4-[2-({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45422065
• LogD (pH = 7.4): 1.9955081
• Log P: 3.216165
• Molar Refractivity: 120.6944 cm^3
• Polarizability: 45.38031 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -5.0
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 6