8-chloro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}quinoline

• ChemBase ID: 570861
• Molecular Formular: C16H15ClN4
• Molecular Mass: 298.7701
• Monoisotopic Mass: 298.09852418
• SMILES: c12n(cnc2)CCN(C1)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H15ClN4/c17-15-3-1-2-12-4-5-13(19-16(12)15)9-20-6-7-21-11-18-8-14(21)10-20/h1-5,8,11H,6-7,9-10H2
• InChIKey: LMNZAJFJHZNILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}quinoline
• IUPAC Traditional name: 8-chloro-2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}quinoline
• Synonyms: 8-chloro-2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95266986
• LogD (pH = 7.4): 2.251457
• Log P: 2.3359692
• Molar Refractivity: 83.1772 cm^3
• Polarizability: 33.321026 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.94
• LOG S: -1.17
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2