N,3-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 407040
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c12c(N(Cc3cc(no3)c3cnccc3)C)ncnc1onc2C
• Canonical SMILES: CN(c1ncnc2c1c(C)no2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H14N6O2/c1-10-14-15(18-9-19-16(14)24-20-10)22(2)8-12-6-13(21-23-12)11-4-3-5-17-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: YLAGRQOQMRXAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,3-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N,3-dimethyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4393442
• LogD (pH = 7.4): 1.4586641
• Log P: 1.4589152
• Molar Refractivity: 88.3176 cm^3
• Polarizability: 33.6098 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.5
• LOG S: -2.92
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4