N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 573586
• Molecular Formular: C19H15F4N5
• Molecular Mass: 389.3495128
• Monoisotopic Mass: 389.12635839
• SMILES: n1c(nc2c(c1NCc1c(C(F)(F)F)ccc(c1)F)CNC2)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CNc1nc(nc2c1CNC2)c1cccnc1)C(F)(F)F
• InChI: InChI=1S/C19H15F4N5/c20-13-3-4-15(19(21,22)23)12(6-13)8-26-18-14-9-25-10-16(14)27-17(28-18)11-2-1-5-24-7-11/h1-7,25H,8-10H2,(H,26,27,28)
• InChIKey: NBHJXBWZZLRALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[5-fluoro-2-(trifluoromethyl)benzyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.875755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4062319
• LogD (pH = 7.4): 3.0975628
• Log P: 3.5391417
• Molar Refractivity: 108.5669 cm^3
• Polarizability: 35.698174 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -2.46
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5