N-(2-methoxyethyl)-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase ID: 822556
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(c1c2CN(C(=O)c3nccnc3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)c1nccnc1
• InChI: InChI=1S/C17H20N4O4S/c1-25-10-8-20-26(23,24)16-4-2-3-13-5-9-21(12-14(13)16)17(22)15-11-18-6-7-19-15/h2-4,6-7,11,20H,5,8-10,12H2,1H3
• InChIKey: QWJBZBWGYYJNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23117708
• LogD (pH = 7.4): -0.23223451
• Log P: -0.23116334
• Molar Refractivity: 96.2643 cm^3
• Polarizability: 37.328156 Å^3
• Polar Surface Area: 101.49 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: -0.48
• LOG S: -2.85
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5