N-{[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 695011
• Molecular Formular: C22H23N3O3S2
• Molecular Mass: 441.56632
• Monoisotopic Mass: 441.11808361
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cscc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cscc1
• InChI: InChI=1S/C22H23N3O3S2/c1-16-21(12-24-30(27,28)15-17-5-3-2-4-6-17)20-7-9-25(13-19(20)11-23-16)22(26)18-8-10-29-14-18/h2-6,8,10-11,14,24H,7,9,12-13,15H2,1H3
• InChIKey: YNGKPZAAJSCANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[3-methyl-7-(thiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[3-methyl-7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8767512
• LogD (pH = 7.4): 2.0425875
• Log P: 2.0460558
• Molar Refractivity: 118.647 cm^3
• Polarizability: 45.6778 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -5.29
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5