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

• ChemBase ID: 789245
• Molecular Formular: C12H15N7O
• Molecular Mass: 273.2938
• Monoisotopic Mass: 273.13380814
• SMILES: c12nc(oc1ncnc2NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C12H15N7O/c1-3-19-7-16-18-9(19)4-5-13-11-10-12(15-6-14-11)20-8(2)17-10/h6-7H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: OEVOYNKIRYSDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.220188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5107073
• LogD (pH = 7.4): -0.509681
• Log P: -0.5096679
• Molar Refractivity: 75.7433 cm^3
• Polarizability: 27.083618 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: -0.16
• LOG S: -2.33
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5