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

• ChemBase ID: 369323
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C19H19N7O/c1-26(12-10-15-9-5-6-11-20-15)19-18(21-13-14-7-3-2-4-8-14)22-16-17(23-19)25-27-24-16/h2-9,11H,10,12-13H2,1H3,(H,21,22,24)
• InChIKey: RCLQQRVZGZTKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.74934
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6112206
• LogD (pH = 7.4): 2.8531601
• Log P: 2.8574283
• Molar Refractivity: 107.4615 cm^3
• Polarizability: 37.72699 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.67
• LOG S: -4.9
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 7