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

• ChemBase ID: 640642
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c12c(c(nc(n1)C)NCCCn1c(ncc1)CC)c(no2)C
• Canonical SMILES: CCc1nccn1CCCNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H20N6O/c1-4-12-16-7-9-21(12)8-5-6-17-14-13-10(2)20-22-15(13)19-11(3)18-14/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)
• InChIKey: FVEWZPMPYIIUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.938343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57605124
• LogD (pH = 7.4): 1.4522014
• Log P: 1.65526
• Molar Refractivity: 86.0413 cm^3
• Polarizability: 31.525112 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -4.12
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6