N-methyl-N-(propan-2-yl)-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 596347
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)c3nccnc3)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cnccn1)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-13(2)21(3)26(24,25)16-5-4-15-12-22(9-6-14(15)10-16)18(23)17-11-19-7-8-20-17/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3
• InChIKey: FLFIVRMJOJQBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-(pyrazine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(pyrazin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.812871
• LogD (pH = 7.4): 0.8128712
• Log P: 0.8128712
• Molar Refractivity: 99.2849 cm^3
• Polarizability: 38.43331 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -2.59
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3