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

• ChemBase ID: 335982
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c1(nc2c(nc1N(Cc1ccccc1)C)non2)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1N(Cc1ccccc1)C)C(c1ccncn1)C
• InChI: InChI=1S/C19H20N8O/c1-13(15-9-10-20-12-21-15)27(3)19-18(22-16-17(23-19)25-28-24-16)26(2)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: PKOOHGKRIWGUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.1185853
• LogD (pH = 7.4): 3.1186073
• Log P: 3.1186075
• Molar Refractivity: 110.312 cm^3
• Polarizability: 38.765026 Å^3
• Polar Surface Area: 96.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.07
• LOG S: -3.06
• Polar Surface Area: 96.96 Å^2
• Rotatable Bonds: 6