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

• ChemBase ID: 834343
• Molecular Formular: C20H21N7O2S
• Molecular Mass: 423.49144
• Monoisotopic Mass: 423.14774395
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: c1ccc(nc1)COC1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H21N7O2S/c1-2-8-21-14(4-1)13-28-15-6-9-27(10-7-15)20-19(22-12-16-5-3-11-30-16)23-17-18(24-20)26-29-25-17/h1-5,8,11,15H,6-7,9-10,12-13H2,(H,22,23,25)
• InChIKey: HKFXEIQWPVVETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.210375
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.486343
• LogD (pH = 7.4): 2.4943795
• Log P: 2.494483
• Molar Refractivity: 118.1275 cm^3
• Polarizability: 42.009613 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.01
• LOG S: -5.96
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7