N5,N5,N6-trimethyl-N6-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 329636
• Molecular Formular: C13H18N8O
• Molecular Mass: 302.33502
• Monoisotopic Mass: 302.16035724
• SMILES: n1c2c(nc(c1N(C)C)N(CCc1cn(nc1)C)C)non2
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2nonc2nc1N(C)C)C
• InChI: InChI=1S/C13H18N8O/c1-19(2)12-13(16-11-10(15-12)17-22-18-11)20(3)6-5-9-7-14-21(4)8-9/h7-8H,5-6H2,1-4H3
• InChIKey: XWORTLGFCZMEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5,N5,N6-trimethyl-N6-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5,N5,N6-trimethyl-N6-[2-(1-methylpyrazol-4-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N,N,N'-trimethyl-N'-[2-(1-methyl-1H-pyrazol-4-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.383811
• LogD (pH = 7.4): 1.3839284
• Log P: 1.38393
• Molar Refractivity: 98.7218 cm^3
• Polarizability: 29.527025 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.67
• LOG S: -2.32
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 4