N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 325163
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: n1c2c(nc(c1N1CCCCC1)NC(c1c(nn(c1)C)C)C)non2
• Canonical SMILES: Cn1nc(c(c1)C(Nc1nc2nonc2nc1N1CCCCC1)C)C
• InChI: InChI=1S/C16H22N8O/c1-10(12-9-23(3)20-11(12)2)17-15-16(24-7-5-4-6-8-24)19-14-13(18-15)21-25-22-14/h9-10H,4-8H2,1-3H3,(H,17,18,21)
• InChIKey: IUABMIDOCJESIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.026224
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8576362
• LogD (pH = 7.4): 1.8583058
• Log P: 1.8583143
• Molar Refractivity: 110.8843 cm^3
• Polarizability: 34.29411 Å^3
• Polar Surface Area: 97.79 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: 3.91
• LOG S: -4.83
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 4