1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}azepan-4-amine

• ChemBase ID: 474828
• Molecular Formular: C14H17ClN4O
• Molecular Mass: 292.76398
• Monoisotopic Mass: 292.10908886
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C14H17ClN4O/c15-10-3-4-13-17-12(9-19(13)8-10)14(20)18-6-1-2-11(16)5-7-18/h3-4,8-9,11H,1-2,5-7,16H2
• InChIKey: MEWKPAGCPBSYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}azepan-4-amine
• IUPAC Traditional name: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}azepan-4-amine
• Synonyms: 1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2472925
• LogD (pH = 7.4): -1.6998042
• Log P: 0.7759773
• Molar Refractivity: 79.2674 cm^3
• Polarizability: 29.875685 Å^3
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.67
• LOG S: -1.91
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 1