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

• ChemBase ID: 788100
• Molecular Formular: C17H15ClN4
• Molecular Mass: 310.7808
• Monoisotopic Mass: 310.09852418
• SMILES: N1(c2nc3c(cc(cc3)Cl)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H15ClN4/c1-2-16-19-8-12-9-22(10-15(12)20-16)17-6-3-11-7-13(18)4-5-14(11)21-17/h3-8H,2,9-10H2,1H3
• InChIKey: VWMQLECHZJPSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• IUPAC Traditional name: 6-chloro-2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• Synonyms: 6-chloro-2-(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): 4.3240547
• LogD (pH = 7.4): 4.392468
• Log P: 4.393415
• Molar Refractivity: 88.0868 cm^3
• Polarizability: 34.297047 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: 1.41
• LOG S: -2.67
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2