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

• ChemBase ID: 751134
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1nc(ccc1)C)non2
• Canonical SMILES: Cc1cccc(n1)CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H17N7O/c1-9-3-2-4-10(17-9)7-8-16-12-13(18-11-5-6-11)20-15-14(19-12)21-23-22-15/h2-4,11H,5-8H2,1H3,(H,16,19,21)(H,18,20,22)
• InChIKey: IXNJCSIGVOUTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.539526
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.38685495
• LogD (pH = 7.4): 1.0716423
• Log P: 1.094624
• Molar Refractivity: 90.4168 cm^3
• Polarizability: 31.059326 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: 4.02
• LOG S: -4.38
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6