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

• ChemBase ID: 572835
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(nccc1)N)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C15H19N5O2/c16-15-11(2-1-5-17-15)9-19-6-7-20-13(10-19)8-12(18-20)3-4-14(21)22/h1-2,5,8H,3-4,6-7,9-10H2,(H2,16,17)(H,21,22)
• InChIKey: LRMFPWWBDRYTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6839461
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.684499
• LogD (pH = 7.4): -2.7654605
• Log P: -1.6800145
• Molar Refractivity: 94.367 cm^3
• Polarizability: 31.111166 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.81
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 5