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

• ChemBase ID: 337375
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)c1nc2nonc2nc1NCc1cccs1)O
• InChI: InChI=1S/C17H22N6O2S/c1-2-13(24)11-5-7-23(8-6-11)17-16(18-10-12-4-3-9-26-12)19-14-15(20-17)22-25-21-14/h3-4,9,11,13,24H,2,5-8,10H2,1H3,(H,18,19,21)
• InChIKey: CTJJGEJPVROMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-4-yl)propan-1-ol
• IUPAC Traditional name: 1-(1-{6-[(thiophen-2-ylmethyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}piperidin-4-yl)propan-1-ol
• Synonyms: 1-(1-{6-[(2-thienylmethyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}-4-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932249
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.662782
• LogD (pH = 7.4): 2.662782
• Log P: 2.662782
• Molar Refractivity: 105.2036 cm^3
• Polarizability: 36.94397 Å^3
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.28
• LOG S: -5.11
• Polar Surface Area: 100.2 Å^2
• Rotatable Bonds: 5