N-{2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 551035
• Molecular Formular: C16H13ClN6O2
• Molecular Mass: 356.76642
• Monoisotopic Mass: 356.07885137
• SMILES: c12nc(oc1ncnc2NCCc1nc(no1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C16H13ClN6O2/c1-9-21-13-15(19-8-20-16(13)24-9)18-7-6-12-22-14(23-25-12)10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,18,19,20)
• InChIKey: TYFMPKSXRHMZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.180857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.009615
• LogD (pH = 7.4): 3.0098834
• Log P: 3.0098867
• Molar Refractivity: 103.759 cm^3
• Polarizability: 34.80635 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.58
• LOG S: -4.0
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5