6-chloro-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline

• ChemBase ID: 848583
• Molecular Formular: C17H15ClN4
• Molecular Mass: 310.7808
• Monoisotopic Mass: 310.09852418
• SMILES: N1(c2c3c(ncc2)ccc(c3)Cl)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ccnc2c1cc(Cl)cc2
• InChI: InChI=1S/C17H15ClN4/c1-2-17-20-8-11-9-22(10-15(11)21-17)16-5-6-19-14-4-3-12(18)7-13(14)16/h3-8H,2,9-10H2,1H3
• InChIKey: BIUOKHBOOSPDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• IUPAC Traditional name: 6-chloro-4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• Synonyms: 6-chloro-4-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6499188
• LogD (pH = 7.4): 3.6203284
• Log P: 3.76704
• Molar Refractivity: 87.7733 cm^3
• Polarizability: 34.295494 Å^3
• Polar Surface Area: 41.91 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: 2.49
• LOG S: -3.59
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2