N,2,5-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 537745
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: c12c(nc(nc1N(CCc1c[nH]nc1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(N(CCc2c[nH]nc2)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C13H16N6O/c1-8-16-12(11-13(17-8)20-9(2)18-11)19(3)5-4-10-6-14-15-7-10/h6-7H,4-5H2,1-3H3,(H,14,15)
• InChIKey: ZPLUMIJHIKLTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,5-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N,2,5-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N,2,5-trimethyl-N-[2-(1H-pyrazol-4-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7350674
• LogD (pH = 7.4): 1.7352353
• Log P: 1.7352375
• Molar Refractivity: 76.2022 cm^3
• Polarizability: 27.924173 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.1
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4