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

• ChemBase ID: 862185
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)C1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-2-6-15(7-3-1)14-21-19-20(23-18-17(22-19)24-28-25-18)27-12-8-16(9-13-27)26-10-4-5-11-26/h1-3,6-7,16H,4-5,8-14H2,(H,21,22,24)
• InChIKey: BWZSTRHOVJQBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.732298
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9491047
• LogD (pH = 7.4): 0.23384468
• Log P: 2.4647465
• Molar Refractivity: 113.8207 cm^3
• Polarizability: 40.225822 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: 4.51
• LOG S: -4.49
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 5