(2R)-2-amino-1-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propan-1-one

• ChemBase ID: 566462
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C(=O)[C@H](N)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)[C@H](N)C
• InChI: InChI=1S/C16H25N5O2/c1-12(17)16(23)20-8-9-21-14(11-20)10-13(18-21)4-5-15(22)19-6-2-3-7-19/h10,12H,2-9,11,17H2,1H3/t12-/m1/s1
• InChIKey: GODAQXGIWIJSCD-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}propan-1-one
• Synonyms: (2R)-1-oxo-1-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.684994
• LogD (pH = 7.4): -2.0552514
• Log P: -1.0350525
• Molar Refractivity: 98.1788 cm^3
• Polarizability: 33.584015 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.9
• LOG S: -2.07
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4