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

• ChemBase ID: 576031
• Molecular Formular: C21H27N7O2
• Molecular Mass: 409.48478
• Monoisotopic Mass: 409.22262314
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(C(c3cnccc3)O)CC1)non2
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C21H27N7O2/c29-17(16-6-5-9-22-14-16)15-7-12-28(13-8-15)21-20(27-10-3-1-2-4-11-27)23-18-19(24-21)26-30-25-18/h5-6,9,14-15,17,29H,1-4,7-8,10-13H2
• InChIKey: QDIRZYRXJMVBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983946
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.5259197
• LogD (pH = 7.4): 2.582317
• Log P: 2.5830984
• Molar Refractivity: 117.862 cm^3
• Polarizability: 42.134678 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: 4.31
• LOG S: -4.35
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 4