N-benzyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 742674
• Molecular Formular: C21H25N7O2
• Molecular Mass: 407.4689
• Monoisotopic Mass: 407.20697308
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C21H25N7O2/c29-21(28-10-4-5-11-28)16-8-12-27(13-9-16)20-19(22-14-15-6-2-1-3-7-15)23-17-18(24-20)26-30-25-17/h1-3,6-7,16H,4-5,8-14H2,(H,22,23,25)
• InChIKey: ZOPOMRXJWJYUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-benzyl-6-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-benzyl-6-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.732643
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1514602
• LogD (pH = 7.4): 2.1514606
• Log P: 2.1514606
• Molar Refractivity: 118.3671 cm^3
• Polarizability: 41.782585 Å^3
• Polar Surface Area: 100.28 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: 3.37
• LOG S: -4.81
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5