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

• ChemBase ID: 777511
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: N1(c2nc3c(cc2)cccc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ccc2c(n1)cccc2)(C)C
• InChI: InChI=1S/C19H20N4/c1-19(2,3)18-20-10-14-11-23(12-16(14)22-18)17-9-8-13-6-4-5-7-15(13)21-17/h4-10H,11-12H2,1-3H3
• InChIKey: SGKIYTWMMBRLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• IUPAC Traditional name: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• Synonyms: 2-(2-tert-butyl-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): 4.570058
• LogD (pH = 7.4): 4.9479275
• Log P: 4.955803
• Molar Refractivity: 92.3575 cm^3
• Polarizability: 36.164738 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: 1.46
• LOG S: -2.67
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2