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

• ChemBase ID: 767892
• Molecular Formular: C13H15N7OS
• Molecular Mass: 317.3695
• Monoisotopic Mass: 317.10587914
• SMILES: n1c2c(nc(c1N(C(c1nccs1)C)C)NC1CC1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NC1CC1)C(c1nccs1)C
• InChI: InChI=1S/C13H15N7OS/c1-7(13-14-5-6-22-13)20(2)12-11(15-8-3-4-8)16-9-10(17-12)19-21-18-9/h5-8H,3-4H2,1-2H3,(H,15,16,18)
• InChIKey: LVPXMKPMSCBHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.512875
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7982633
• LogD (pH = 7.4): 1.7984288
• Log P: 1.7984309
• Molar Refractivity: 87.0691 cm^3
• Polarizability: 29.968987 Å^3
• Polar Surface Area: 92.86 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: 3.4
• LOG S: -3.46
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5