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

• ChemBase ID: 453747
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c12nc(c(nc1non2)NCc1cc(c(cc1)OC)OC)N1CCCCC1
• Canonical SMILES: COc1cc(CNc2nc3nonc3nc2N2CCCCC2)ccc1OC
• InChI: InChI=1S/C18H22N6O3/c1-25-13-7-6-12(10-14(13)26-2)11-19-17-18(24-8-4-3-5-9-24)21-16-15(20-17)22-27-23-16/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,20,22)
• InChIKey: PTRFWCUGSSOFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.72758
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.5671666
• LogD (pH = 7.4): 2.5671666
• Log P: 2.5671666
• Molar Refractivity: 105.897 cm^3
• Polarizability: 37.15503 Å^3
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.92
• LOG S: -4.56
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 4