5-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyrazin-2-ol

• ChemBase ID: 367370
• Molecular Formular: C18H20N4O5S
• Molecular Mass: 404.4402
• Monoisotopic Mass: 404.11544076
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)c3ncc(nc3)O)CC2)cc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H20N4O5S/c23-17-11-19-16(10-20-17)18(24)21-4-3-13-9-15(2-1-14(13)12-21)28(25,26)22-5-7-27-8-6-22/h1-2,9-11H,3-8,12H2,(H,20,23)
• InChIKey: BBGXXNGJGMBOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[6-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[6-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691996
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.11185249
• LogD (pH = 7.4): 0.10970106
• Log P: 0.11188
• Molar Refractivity: 101.4864 cm^3
• Polarizability: 39.101997 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.74
• LOG S: -2.83
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 2