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

• ChemBase ID: 607822
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c12nc(c(nc1non2)NCCOC)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H25N7O2/c1-25-11-14-7-5-4-6-13(14)10-15(25)12-26(2)19-18(20-8-9-27-3)21-16-17(22-19)24-28-23-16/h4-7,15H,8-12H2,1-3H3,(H,20,21,23)
• InChIKey: PXTUSIAIRLMKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-(2-methoxyethyl)-N5-methyl-N5-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-(2-methoxyethyl)-N5-methyl-N5-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-(2-methoxyethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.915562
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.5197605
• LogD (pH = 7.4): 1.2542988
• Log P: 2.1034675
• Molar Refractivity: 112.871 cm^3
• Polarizability: 39.74746 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.75
• LOG S: -2.85
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 6