N-methyl-6-(morpholin-4-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 704497
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n1c2c(nc(c1N1CCOCC1)N(CCN1Cc3c(CC1)cccc3)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCOCC1)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7O2/c1-25(8-9-26-7-6-15-4-2-3-5-16(15)14-26)19-20(27-10-12-28-13-11-27)22-18-17(21-19)23-29-24-18/h2-5H,6-14H2,1H3
• InChIKey: LDOLVWRKTRVDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(morpholin-4-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-methyl-6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N-methyl-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.10934016
• LogD (pH = 7.4): 1.6646376
• Log P: 2.5074413
• Molar Refractivity: 115.4666 cm^3
• Polarizability: 40.863018 Å^3
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.45
• LOG S: -2.18
• Polar Surface Area: 83.65 Å^2
• Rotatable Bonds: 5