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

• ChemBase ID: 718958
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: n1c2c(nc(c1N1CCCC1)N(CCc1c[nH]nc1)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C14H18N8O/c1-21(7-4-10-8-15-16-9-10)13-14(22-5-2-3-6-22)18-12-11(17-13)19-23-20-12/h8-9H,2-7H2,1H3,(H,15,16)
• InChIKey: HUUKTYJRDCKRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512646
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6658869
• LogD (pH = 7.4): 1.6660492
• Log P: 1.6660513
• Molar Refractivity: 91.0468 cm^3
• Polarizability: 30.719666 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.28
• LOG S: -3.5
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 5