6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-9H-purine

• ChemBase ID: 520201
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H19N7O2/c1-2-3-11-8-12(21-25-11)16(24)23-6-4-22(5-7-23)15-13-14(18-9-17-13)19-10-20-15/h8-10H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: RUYKFOADWOUBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-9H-purine
• Synonyms: 6-{4-[(5-propyl-3-isoxazolyl)carbonyl]-1-piperazinyl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1426687
• LogD (pH = 7.4): 1.2464732
• Log P: 1.2511935
• Molar Refractivity: 92.664 cm^3
• Polarizability: 33.916916 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -3.1
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 4