(2R)-2-amino-1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylethan-1-one

• ChemBase ID: 449475
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)[C@@H](c1ccccc1)N)CC2
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N6O/c22-19(14-6-2-1-3-7-14)21(28)26-10-11-27-15(13-26)12-18(25-27)20-23-16-8-4-5-9-17(16)24-20/h1-9,12,19H,10-11,13,22H2,(H,23,24)/t19-/m1/s1
• InChIKey: SBVGEAXPUAXFFK-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylethan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-phenylethanone
• Synonyms: (1R)-2-[2-(1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxo-1-phenylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15683827
• LogD (pH = 7.4): 1.5294864
• Log P: 2.0270514
• Molar Refractivity: 127.0415 cm^3
• Polarizability: 42.55515 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -4.66
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 3