{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 484751
• Molecular Formular: C23H31ClN6O
• Molecular Mass: 442.98484
• Monoisotopic Mass: 442.22478732
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccnc1C)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C23H31ClN6O/c1-18-26-11-15-28(18)14-7-10-25-16-20-22(27-21-9-8-19(24)17-30(20)21)23(31)29-12-5-3-2-4-6-13-29/h8-9,11,15,17,25H,2-7,10,12-14,16H2,1H3
• InChIKey: LUYTVNZUKNVGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[3-(2-methylimidazol-1-yl)propyl]amine
• Synonyms: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.578408
• LogD (pH = 7.4): 0.79288393
• Log P: 2.3552415
• Molar Refractivity: 124.9571 cm^3
• Polarizability: 47.15677 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -5.22
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7