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

• ChemBase ID: 457688
• Molecular Formular: C13H18N8O
• Molecular Mass: 302.33502
• Monoisotopic Mass: 302.16035724
• SMILES: n1c2c(nc(c1N(Cc1c([nH]nc1C)C)C)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N(Cc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C13H18N8O/c1-7-9(8(2)17-16-7)6-21(5)13-12(20(3)4)14-10-11(15-13)19-22-18-10/h6H2,1-5H3,(H,16,17)
• InChIKey: SJALRPMVMYFFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0431795
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2997041
• LogD (pH = 7.4): 1.3024886
• Log P: 1.3025241
• Molar Refractivity: 88.492 cm^3
• Polarizability: 29.523577 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -2.74
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 3