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

• ChemBase ID: 748601
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C17H24N8O/c1-11-10-12(2)25(21-11)9-8-24(3)17-16(18-13-6-4-5-7-13)19-14-15(20-17)23-26-22-14/h10,13H,4-9H2,1-3H3,(H,18,19,22)
• InChIKey: HETOKDJFOOVTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.570341
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2199063
• LogD (pH = 7.4): 2.2228465
• Log P: 2.2228842
• Molar Refractivity: 115.3628 cm^3
• Polarizability: 36.053127 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: 4.84
• LOG S: -5.15
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 6