N-(2-methoxyethyl)-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 829923
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3nccnc3)CCc2cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H20N4O4S/c1-25-9-7-20-26(23,24)15-3-2-13-4-8-21(12-14(13)10-15)17(22)16-11-18-5-6-19-16/h2-3,5-6,10-11,20H,4,7-9,12H2,1H3
• InChIKey: FITVRAFTZLSZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.108152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23117307
• LogD (pH = 7.4): -0.23191595
• Log P: -0.23116334
• Molar Refractivity: 96.2643 cm^3
• Polarizability: 37.327785 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