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

• ChemBase ID: 485750
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(nc2n(c1CNCCCc1ccccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCCc1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H32N4O/c1-20-13-17-29-22(19-26-14-9-12-21-10-5-4-6-11-21)24(27-23(29)18-20)25(30)28-15-7-2-3-8-16-28/h4-6,10-11,13,17-18,26H,2-3,7-9,12,14-16,19H2,1H3
• InChIKey: DHSBQALEGADBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(3-phenylpropyl)amine
• IUPAC Traditional name: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(3-phenylpropyl)amine
• Synonyms: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-3-phenyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1716564
• LogD (pH = 7.4): 2.6759648
• Log P: 4.1878014
• Molar Refractivity: 123.3145 cm^3
• Polarizability: 46.63262 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.68
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7