N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 544754
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(nc2c(c1NCc1noc(c1)CC(C)C)CNC2)c1cnccc1
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H22N6O/c1-12(2)6-15-7-14(25-26-15)9-22-19-16-10-21-11-17(16)23-18(24-19)13-4-3-5-20-8-13/h3-5,7-8,12,21H,6,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: PYLAZMMYSBAPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.722507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38164866
• LogD (pH = 7.4): 2.0728273
• Log P: 2.5140688
• Molar Refractivity: 112.1199 cm^3
• Polarizability: 38.2317 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -1.32
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6