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

• ChemBase ID: 732223
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1c2c(nc(c1N(C1CCN(CC1)C)C)NCc1ccccc1)non2
• Canonical SMILES: CN1CCC(CC1)N(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C18H23N7O/c1-24-10-8-14(9-11-24)25(2)18-17(19-12-13-6-4-3-5-7-13)20-15-16(21-18)23-26-22-15/h3-7,14H,8-12H2,1-2H3,(H,19,20,22)
• InChIKey: AJUPUPQAJYOADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.732426
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.78793365
• LogD (pH = 7.4): 0.9687939
• Log P: 2.058949
• Molar Refractivity: 106.2797 cm^3
• Polarizability: 37.27339 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -3.31
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5