N-(3-methoxypropyl)-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 508975
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: n1c2c(nc(c1N1Cc3c([nH]c4c3cccc4)CC1)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H21N7O2/c1-27-10-4-8-20-18-19(23-17-16(22-18)24-28-25-17)26-9-7-15-13(11-26)12-5-2-3-6-14(12)21-15/h2-3,5-6,21H,4,7-11H2,1H3,(H,20,22,24)
• InChIKey: DWDIYIIRXYDUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-(3-methoxypropyl)-6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-(3-methoxypropyl)-6-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.905445
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8750774
• LogD (pH = 7.4): 1.8750774
• Log P: 1.8750774
• Molar Refractivity: 111.1215 cm^3
• Polarizability: 39.71643 Å^3
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.89
• LOG S: -4.94
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 5