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

• ChemBase ID: 842377
• Molecular Formular: C13H17N7O
• Molecular Mass: 287.32038
• Monoisotopic Mass: 287.1494582
• SMILES: c12c(c(nc(n1)C)NCCc1n(cnn1)CC)c(no2)C
• Canonical SMILES: CCn1cnnc1CCNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C13H17N7O/c1-4-20-7-15-18-10(20)5-6-14-12-11-8(2)19-21-13(11)17-9(3)16-12/h7H,4-6H2,1-3H3,(H,14,16,17)
• InChIKey: RNODLLSVOQOBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.599611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2508088
• LogD (pH = 7.4): 0.25173995
• Log P: 0.2517518
• Molar Refractivity: 81.6231 cm^3
• Polarizability: 28.840178 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -2.9
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5