2-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 333925
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1Cc2c(CC1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CN1CCc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H30N4O/c1-19-10-15-29-22(18-27-14-11-20-8-4-5-9-21(20)17-27)24(26-23(29)16-19)25(30)28-12-6-2-3-7-13-28/h4-5,8-10,15-16H,2-3,6-7,11-14,17-18H2,1H3
• InChIKey: JOFPFJKOKBZIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0809362
• LogD (pH = 7.4): 3.624624
• Log P: 3.877508
• Molar Refractivity: 122.5628 cm^3
• Polarizability: 45.8936 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: 4.15
• LOG S: -4.43
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3