3-[5-(9H-purin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 313830
• Molecular Formular: C14H15N7O2
• Molecular Mass: 313.3146
• Monoisotopic Mass: 313.12872276
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CC2)ncc2c1[nH]cn2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1ncc2c(n1)[nH]cn2
• InChI: InChI=1S/C14H15N7O2/c22-12(23)2-1-9-5-10-7-20(3-4-21(10)19-9)14-15-6-11-13(18-14)17-8-16-11/h5-6,8H,1-4,7H2,(H,22,23)(H,15,16,17,18)
• InChIKey: CMQUDJMXZQRBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(9H-purin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(9H-purin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(9H-purin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6234841
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4738783
• LogD (pH = 7.4): -2.9346242
• Log P: -0.86633384
• Molar Refractivity: 92.8693 cm^3
• Polarizability: 30.57028 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.3
• LOG S: -1.29
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4