{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methoxyphenyl)methyl]methylamine

• ChemBase ID: 638214
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(Cc1cc(OC)ccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H32N4O2/c1-19-11-14-29-22(18-27(2)17-20-9-8-10-21(16-20)31-3)24(26-23(29)15-19)25(30)28-12-6-4-5-7-13-28/h8-11,14-16H,4-7,12-13,17-18H2,1-3H3
• InChIKey: RMKBTBNQCDZOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• Synonyms: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7899653
• LogD (pH = 7.4): 3.3816292
• Log P: 3.679948
• Molar Refractivity: 125.7164 cm^3
• Polarizability: 47.37036 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -3.52
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5