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

• ChemBase ID: 570170
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n1c2c(nc(c1N1CCC(CC1)OCc1ncccc1)NC1CCCC1)non2
• Canonical SMILES: C1CCC(C1)Nc1nc2nonc2nc1N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H25N7O2/c1-2-6-14(5-1)22-19-20(24-18-17(23-19)25-29-26-18)27-11-8-16(9-12-27)28-13-15-7-3-4-10-21-15/h3-4,7,10,14,16H,1-2,5-6,8-9,11-13H2,(H,22,23,25)
• InChIKey: GFZMHUUTGWLQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.558577
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.2036903
• LogD (pH = 7.4): 2.211727
• Log P: 2.2118304
• Molar Refractivity: 113.0382 cm^3
• Polarizability: 40.373447 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.39
• LOG S: -5.54
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 6