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

• ChemBase ID: 624249
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1ccncc1)non2
• Canonical SMILES: n1ccc(cc1)CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C14H15N7O/c1-2-10(1)17-12-11(18-13-14(19-12)21-22-20-13)16-8-5-9-3-6-15-7-4-9/h3-4,6-7,10H,1-2,5,8H2,(H,16,18,20)(H,17,19,21)
• InChIKey: MYXXRHWYVHUKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.562376
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.64232725
• LogD (pH = 7.4): 0.9276122
• Log P: 0.9334305
• Molar Refractivity: 86.4031 cm^3
• Polarizability: 29.30071 Å^3
• Polar Surface Area: 101.65 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: 3.52
• LOG S: -3.63
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6