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

• ChemBase ID: 701253
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1nc(c3c(nc(cc3)C)C)ccn1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H22N6O2/c1-13-3-5-17(14(2)22-13)18-7-8-21-20(23-18)25-9-10-26-16(12-25)11-15(24-26)4-6-19(27)28/h3,5,7-8,11H,4,6,9-10,12H2,1-2H3,(H,27,28)
• InChIKey: RABDTKRRRIHNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.927632
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.25920132
• LogD (pH = 7.4): -1.4177691
• Log P: -0.1680824
• Molar Refractivity: 115.7965 cm^3
• Polarizability: 40.411 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -3.07
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5