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

• ChemBase ID: 521928
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c12c(nc(c(n1)NCC1CN(Cc3ccccc3)CC1)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N7O2/c1-27-10-8-20-16-17(23-19-18(22-16)24-28-25-19)21-11-15-7-9-26(13-15)12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,20,22,24)(H,21,23,25)
• InChIKey: RLXJZUPLSDSXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.988382
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7761215
• LogD (pH = 7.4): -0.1917488
• Log P: 1.4342966
• Molar Refractivity: 113.2066 cm^3
• Polarizability: 39.82481 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.33
• LOG S: -3.37
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 8