N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide

• ChemBase ID: 429449
• Molecular Formular: C23H26N4O3S2
• Molecular Mass: 470.60754
• Monoisotopic Mass: 470.14463271
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3nc(sc3)c3ccccc3)CC2)cnc1C)CC
• Canonical SMILES: CCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C23H26N4O3S2/c1-3-32(29,30)25-13-21-16(2)24-12-18-14-27(10-9-20(18)21)22(28)11-19-15-31-23(26-19)17-7-5-4-6-8-17/h4-8,12,15,25H,3,9-11,13-14H2,1-2H3
• InChIKey: GMJQZGBVYMNXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide
• Synonyms: N-({3-methyl-7-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.737313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7780665
• LogD (pH = 7.4): 1.944699
• Log P: 1.9475274
• Molar Refractivity: 135.6666 cm^3
• Polarizability: 49.36384 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -5.43
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5