2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenyl-1,3-thiazole

• ChemBase ID: 509145
• Molecular Formular: C19H20N4S
• Molecular Mass: 336.4539
• Monoisotopic Mass: 336.14086766
• SMILES: c1(nc(cs1)c1ccccc1)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4S/c1-13(2)8-18-20-9-15-10-23(11-16(15)21-18)19-22-17(12-24-19)14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3
• InChIKey: OVHMBQHGULSYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenyl-1,3-thiazole
• IUPAC Traditional name: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenyl-1,3-thiazole
• Synonyms: 2-isobutyl-6-(4-phenyl-1,3-thiazol-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.092639
• LogD (pH = 7.4): 5.0928645
• Log P: 5.0928674
• Molar Refractivity: 97.6427 cm^3
• Polarizability: 38.23256 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.87
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4