N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 582054
• Molecular Formular: C18H18F4N4O
• Molecular Mass: 382.3553328
• Monoisotopic Mass: 382.1416741
• SMILES: N1(C(=O)Nc2cc(c(C(F)(F)F)cc2)F)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1ccc(c(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C18H18F4N4O/c1-10(2)5-16-23-7-11-8-26(9-15(11)25-16)17(27)24-12-3-4-13(14(19)6-12)18(20,21)22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,24,27)
• InChIKey: ZOPZPDYHYUPKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.130423
• LogD (pH = 7.4): 4.130488
• Log P: 4.130491
• Molar Refractivity: 93.2914 cm^3
• Polarizability: 33.44836 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.43
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4