N5-cyclopropyl-N6-(1H-indol-4-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 510182
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1c3c([nH]cc3)ccc1)non2
• Canonical SMILES: c1cc(CNc2nc3nonc3nc2NC2CC2)c2c(c1)[nH]cc2
• InChI: InChI=1S/C16H15N7O/c1-2-9(11-6-7-17-12(11)3-1)8-18-13-14(19-10-4-5-10)21-16-15(20-13)22-24-23-16/h1-3,6-7,10,17H,4-5,8H2,(H,18,20,22)(H,19,21,23)
• InChIKey: CXYIFUQPODUVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.191858
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9611872
• LogD (pH = 7.4): 1.9612035
• Log P: 1.9612037
• Molar Refractivity: 94.8915 cm^3
• Polarizability: 33.572834 Å^3
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.36
• LOG S: -4.29
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 5