1-[3-(1H-imidazol-2-yl)-7-methylimidazo[1,2-a]pyridine-2-carbonyl]azepane

• ChemBase ID: 610653
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c(n2c(n1)cc(cc2)C)c1ncc[nH]1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2c1ncc[nH]1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C18H21N5O/c1-13-6-11-23-14(12-13)21-15(16(23)17-19-7-8-20-17)18(24)22-9-4-2-3-5-10-22/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,20)
• InChIKey: PDXYLXSGYMIOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)-7-methylimidazo[1,2-a]pyridine-2-carbonyl]azepane
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)-7-methylimidazo[1,2-a]pyridine-2-carbonyl]azepane
• Synonyms: 2-(azepan-1-ylcarbonyl)-3-(1H-imidazol-2-yl)-7-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.830758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8168293
• LogD (pH = 7.4): 2.073189
• Log P: 2.0780497
• Molar Refractivity: 104.1543 cm^3
• Polarizability: 35.29297 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.87
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2