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

• ChemBase ID: 848602
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c12nc(c(nc1non2)NCCN1CC(O)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: OC1CCCN(C1)CCNc1nc2nonc2nc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H25N7O2/c1-25(12-14-6-3-2-4-7-14)19-18(21-16-17(22-19)24-28-23-16)20-9-11-26-10-5-8-15(27)13-26/h2-4,6-7,15,27H,5,8-13H2,1H3,(H,20,21,23)
• InChIKey: IRMWLRGVNOYKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({6-[benzyl(methyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({6-[benzyl(methyl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({6-[benzyl(methyl)amino][1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}amino)ethyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885473
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.64891195
• LogD (pH = 7.4): 1.1161398
• Log P: 1.82625
• Molar Refractivity: 112.3512 cm^3
• Polarizability: 39.753723 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.62
• LOG S: -2.87
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 7