4-[5-(2,4-dimethylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indole

• ChemBase ID: 579946
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: n1c(noc1c1c(nc(nc1)C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1ncc(c(n1)C)c1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H13N5O/c1-9-13(8-18-10(2)19-9)16-20-15(21-22-16)12-4-3-5-14-11(12)6-7-17-14/h3-8,17H,1-2H3
• InChIKey: BLKSNKXVNNUQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2,4-dimethylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indole
• IUPAC Traditional name: 4-[5-(2,4-dimethylpyrimidin-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indole
• Synonyms: 4-[5-(2,4-dimethyl-5-pyrimidinyl)-1,2,4-oxadiazol-3-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.954615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.106474
• LogD (pH = 7.4): 3.1067119
• Log P: 3.106715
• Molar Refractivity: 104.1535 cm^3
• Polarizability: 32.967937 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.03
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2