N-(thiophen-2-ylmethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 721393
• Molecular Formular: C18H17N7O2S2
• Molecular Mass: 427.50328
• Monoisotopic Mass: 427.08851482
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C18H17N7O2S2/c26-18(13-4-2-10-29-13)25-7-5-24(6-8-25)17-16(19-11-12-3-1-9-28-12)20-14-15(21-17)23-27-22-14/h1-4,9-10H,5-8,11H2,(H,19,20,22)
• InChIKey: SNPJAIPWAORNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[4-(2-thienylcarbonyl)-1-piperazinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.198492
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.786094
• LogD (pH = 7.4): 2.786094
• Log P: 2.786094
• Molar Refractivity: 115.6002 cm^3
• Polarizability: 40.142464 Å^3
• Polar Surface Area: 100.28 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: 3.13
• LOG S: -5.46
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5