N6-(1H-indol-4-ylmethyl)-N5,N5-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 696940
• Molecular Formular: C15H15N7O
• Molecular Mass: 309.3259
• Monoisotopic Mass: 309.13380814
• SMILES: c12nc(c(nc1non2)NCc1c2c([nH]cc2)ccc1)N(C)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C15H15N7O/c1-22(2)15-14(18-12-13(19-15)21-23-20-12)17-8-9-4-3-5-11-10(9)6-7-16-11/h3-7,16H,8H2,1-2H3,(H,17,18,20)
• InChIKey: ITFSYWXQTYVTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.192883
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.130905
• LogD (pH = 7.4): 2.130905
• Log P: 2.130905
• Molar Refractivity: 91.9151 cm^3
• Polarizability: 32.457874 Å^3
• Polar Surface Area: 95.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.06
• LOG S: -3.4
• Polar Surface Area: 95.76 Å^2
• Rotatable Bonds: 3