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

• ChemBase ID: 503181
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(nc2n(c1CNCc1cnccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H27N5O/c1-17-8-12-27-19(16-24-15-18-7-6-9-23-14-18)21(25-20(27)13-17)22(28)26-10-4-2-3-5-11-26/h6-9,12-14,24H,2-5,10-11,15-16H2,1H3
• InChIKey: LRODAKPCFNNVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07932847
• LogD (pH = 7.4): 1.7677267
• Log P: 2.236899
• Molar Refractivity: 111.8016 cm^3
• Polarizability: 42.110596 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -4.13
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5