N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-ethylcyclopropanamine

• ChemBase ID: 576347
• Molecular Formular: C21H29ClN4O
• Molecular Mass: 388.93416
• Monoisotopic Mass: 388.20298925
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C1CC1)CC)C(=O)N1CCCCCCC1
• Canonical SMILES: CCN(C1CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O/c1-2-24(17-9-10-17)15-18-20(23-19-11-8-16(22)14-26(18)19)21(27)25-12-6-4-3-5-7-13-25/h8,11,14,17H,2-7,9-10,12-13,15H2,1H3
• InChIKey: LJZXNSCWCWXKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-ethylcyclopropanamine
• IUPAC Traditional name: N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-ethylcyclopropanamine
• Synonyms: N-{[2-(azocan-1-ylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-ethylcyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0278958
• LogD (pH = 7.4): 2.789243
• Log P: 3.4707108
• Molar Refractivity: 110.965 cm^3
• Polarizability: 42.01021 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -4.96
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5