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

• ChemBase ID: 454532
• Molecular Formular: C20H21N7O2S
• Molecular Mass: 423.49144
• Monoisotopic Mass: 423.14774395
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C20H21N7O2S/c1-3-14(11-21-7-1)13-28-15-5-8-27(9-6-15)20-19(22-12-16-4-2-10-30-16)23-17-18(24-20)26-29-25-17/h1-4,7,10-11,15H,5-6,8-9,12-13H2,(H,22,23,25)
• InChIKey: QXXFOTKTXGSKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-[4-(3-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): 2.352862
• LogD (pH = 7.4): 2.4121857
• Log P: 2.413011
• Molar Refractivity: 118.6497 cm^3
• Polarizability: 42.008533 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: -5.69
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7