pyridin-3-yl({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl})methanol

• ChemBase ID: 499296
• Molecular Formular: C19H23N7O2S
• Molecular Mass: 413.49662
• Monoisotopic Mass: 413.16339401
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(C(c3cnccc3)O)CC1)non2
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C19H23N7O2S/c27-15(14-2-1-5-20-12-14)13-3-6-25(7-4-13)18-19(26-8-10-29-11-9-26)22-17-16(21-18)23-28-24-17/h1-2,5,12-13,15,27H,3-4,6-11H2
• InChIKey: NPCFJZNUKDEHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl})methanol
• IUPAC Traditional name: pyridin-3-yl({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl})methanol
• Synonyms: 3-pyridinyl{1-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983946
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5921435
• LogD (pH = 7.4): 1.6485411
• Log P: 1.6493224
• Molar Refractivity: 116.4791 cm^3
• Polarizability: 41.536385 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.2
• LOG S: -4.57
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 4