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

• ChemBase ID: 720365
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1c(OC)cccc1)non2
• Canonical SMILES: COc1ccccc1CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C16H18N6O2/c1-23-12-5-3-2-4-10(12)8-9-17-13-14(18-11-6-7-11)20-16-15(19-13)21-24-22-16/h2-5,11H,6-9H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: KTRANUHFWYYGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.56108
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9934152
• LogD (pH = 7.4): 1.9934314
• Log P: 1.9934317
• Molar Refractivity: 95.0232 cm^3
• Polarizability: 32.70816 Å^3
• Polar Surface Area: 97.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 4.94
• LOG S: -4.22
• Polar Surface Area: 97.99 Å^2