3-({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)pyridine

• ChemBase ID: 420456
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(CC1)Oc1cnccc1)non2
• Canonical SMILES: c1ccc(cn1)OC1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H21N7O2/c1-2-9-24(8-1)17-18(21-16-15(20-17)22-27-23-16)25-10-5-13(6-11-25)26-14-4-3-7-19-12-14/h3-4,7,12-13H,1-2,5-6,8-11H2
• InChIKey: UTSZUCLHDWHJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)pyridine
• IUPAC Traditional name: 3-({1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}oxy)pyridine
• Synonyms: 5-[4-(3-pyridinyloxy)-1-piperidinyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.7150307
• LogD (pH = 7.4): 1.7823242
• Log P: 1.7832718
• Molar Refractivity: 103.8191 cm^3
• Polarizability: 36.699806 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.25
• LOG S: -3.47
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 4