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

• ChemBase ID: 327702
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C16H22N8O/c1-23(8-7-11-9-17-24(2)10-11)16-15(18-12-5-3-4-6-12)19-13-14(20-16)22-25-21-13/h9-10,12H,3-8H2,1-2H3,(H,18,19,21)
• InChIKey: FGNGTDYKSIDZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.577858
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.103247
• LogD (pH = 7.4): 2.1033645
• Log P: 2.1033661
• Molar Refractivity: 110.9002 cm^3
• Polarizability: 34.299843 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.08
• LOG S: -4.51
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6