(2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-hydroxypropanamide

• ChemBase ID: 511551
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](N)CO)CCN(C2)C1CCCCC1
• Canonical SMILES: OC[C@@H](C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)N
• InChI: InChI=1S/C16H27N5O2/c17-15(11-22)16(23)18-9-12-8-14-10-20(6-7-21(14)19-12)13-4-2-1-3-5-13/h8,13,15,22H,1-7,9-11,17H2,(H,18,23)/t15-/m0/s1
• InChIKey: DWTIOTWWHBIALN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-hydroxypropanamide
• IUPAC Traditional name: (2S)-2-amino-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-hydroxypropanamide
• Synonyms: N~1~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.483648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.948744
• LogD (pH = 7.4): -1.550561
• Log P: -0.4859393
• Molar Refractivity: 99.2191 cm^3
• Polarizability: 34.429127 Å^3
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.68
• LOG S: -2.27
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 5