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

• ChemBase ID: 563128
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: c1(nc2n(c1CNCCCc1cnccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31N5O/c1-19-10-15-29-21(18-26-12-7-9-20-8-6-11-25-17-20)23(27-22(29)16-19)24(30)28-13-4-2-3-5-14-28/h6,8,10-11,15-17,26H,2-5,7,9,12-14,18H2,1H3
• InChIKey: JIVWIEOTESXSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27981088
• LogD (pH = 7.4): 1.4953552
• Log P: 2.9701288
• Molar Refractivity: 121.1576 cm^3
• Polarizability: 45.722347 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.96
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7