1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 442955
• Molecular Formular: C19H29N7O2
• Molecular Mass: 387.47926
• Monoisotopic Mass: 387.2382732
• SMILES: n1c2c(nc(c1N1CCC(N3CC(O)CCC3)CC1)NC1CCCC1)non2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C19H29N7O2/c27-15-6-3-9-26(12-15)14-7-10-25(11-8-14)19-18(20-13-4-1-2-5-13)21-16-17(22-19)24-28-23-16/h13-15,27H,1-12H2,(H,20,21,23)
• InChIKey: MYCJNIJLKZUOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[6-(cyclopentylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[6-(cyclopentylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885035
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7725484
• LogD (pH = 7.4): -0.21610719
• Log P: 1.4646404
• Molar Refractivity: 111.5838 cm^3
• Polarizability: 39.78072 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.92
• LOG S: -3.95
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 4