2-[3-(azepan-1-ylmethyl)-6-chloroimidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 478985
• Molecular Formular: C24H27ClN4O
• Molecular Mass: 422.95038
• Monoisotopic Mass: 422.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCCCC1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O/c25-20-9-10-22-26-23(21(29(22)16-20)17-27-12-5-1-2-6-13-27)24(30)28-14-11-18-7-3-4-8-19(18)15-28/h3-4,7-10,16H,1-2,5-6,11-15,17H2
• InChIKey: BBJSNUROGFZLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(azepan-1-ylmethyl)-6-chloroimidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[3-(azepan-1-ylmethyl)-6-chloroimidazo[1,2-a]pyridine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[3-(1-azepanylmethyl)-6-chloroimidazo[1,2-a]pyridin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9093055
• LogD (pH = 7.4): 3.5736287
• Log P: 3.968131
• Molar Refractivity: 122.3264 cm^3
• Polarizability: 46.069405 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -4.79
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3