N-methyl-N-(propan-2-yl)-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 760283
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)c3ccncc3)CCc2cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccncc1)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-14(2)21(3)26(24,25)18-5-4-15-8-11-22(13-17(15)12-18)19(23)16-6-9-20-10-7-16/h4-7,9-10,12,14H,8,11,13H2,1-3H3
• InChIKey: VMCHDYIPUUGBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-isonicotinoyl-N-isopropyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6418858
• LogD (pH = 7.4): 1.6446579
• Log P: 1.6446934
• Molar Refractivity: 101.8138 cm^3
• Polarizability: 39.29702 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.84
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3