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

• ChemBase ID: 453366
• Molecular Formular: C19H25N7OS
• Molecular Mass: 399.5131
• Monoisotopic Mass: 399.18412946
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: C1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C19H25N7OS/c1-2-8-25(9-3-1)14-6-10-26(11-7-14)19-18(20-13-15-5-4-12-28-15)21-16-17(22-19)24-27-23-16/h4-5,12,14H,1-3,6-11,13H2,(H,20,21,23)
• InChIKey: IUVUSASHMBZQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(piperidin-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-[4-(piperidin-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1,4'-bipiperidin-1'-yl)-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.210732
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5643986
• LogD (pH = 7.4): 0.7162139
• Log P: 2.8221965
• Molar Refractivity: 115.3116 cm^3
• Polarizability: 40.759647 Å^3
• Polar Surface Area: 83.21 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: 4.71
• LOG S: -4.83
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5