3,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 333940
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c12c(c(nc(n1)C)NC(c1cn(nc1)C)CC)c(no2)C
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H18N6O/c1-5-11(10-6-15-20(4)7-10)18-13-12-8(2)19-21-14(12)17-9(3)16-13/h6-7,11H,5H2,1-4H3,(H,16,17,18)
• InChIKey: HTAHYBANWOIOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3,6-dimethyl-N-[1-(1-methylpyrazol-4-yl)propyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8228892
• LogD (pH = 7.4): 1.8231118
• Log P: 1.8231146
• Molar Refractivity: 92.6266 cm^3
• Polarizability: 29.755106 Å^3
• Polar Surface Area: 81.66 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: 0.83
• LOG S: -3.28
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4