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

• ChemBase ID: 729184
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1nc(ccn1)N)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C13H16N6O2/c14-11-3-4-15-13(16-11)18-5-6-19-10(8-18)7-9(17-19)1-2-12(20)21/h3-4,7H,1-2,5-6,8H2,(H,20,21)(H2,14,15,16)
• InChIKey: VCRDQRWUEGOJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6560757
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2429606
• LogD (pH = 7.4): -1.7131778
• Log P: -1.2274098
• Molar Refractivity: 89.0201 cm^3
• Polarizability: 28.055115 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -2.48
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 4