(2-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)urea

• ChemBase ID: 321083
• Molecular Formular: C16H24N6O4
• Molecular Mass: 364.39956
• Monoisotopic Mass: 364.18590328
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCN(C2)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1CCn2c(C1)cc(n2)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C16H24N6O4/c17-16(25)18-10-15(24)21-3-4-22-13(11-21)9-12(19-22)1-2-14(23)20-5-7-26-8-6-20/h9H,1-8,10-11H2,(H3,17,18,25)
• InChIKey: VDLGAZKOGSWZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethylurea
• Synonyms: N-{2-[2-[3-(4-morpholinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7428615
• LogD (pH = 7.4): -2.7428143
• Log P: -2.7428136
• Molar Refractivity: 103.3389 cm^3
• Polarizability: 35.22421 Å^3
• Polar Surface Area: 122.79 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: -2.31
• LOG S: -1.19
• Polar Surface Area: 122.79 Å^2
• Rotatable Bonds: 5