7-chloro-4-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline

• ChemBase ID: 759280
• Molecular Formular: C20H21ClN4
• Molecular Mass: 352.86054
• Monoisotopic Mass: 352.14547437
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(C)c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C20H21ClN4/c1-12(2)6-19-22-9-14-10-25(11-18(14)23-19)20-7-13(3)16-5-4-15(21)8-17(16)24-20/h4-5,7-9,12H,6,10-11H2,1-3H3
• InChIKey: OULFJSFSHLYBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline
• IUPAC Traditional name: 7-chloro-4-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline
• Synonyms: 7-chloro-2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2574463
• LogD (pH = 7.4): 5.6141763
• Log P: 5.6213923
• Molar Refractivity: 102.2776 cm^3
• Polarizability: 39.75192 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.21
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3