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

• ChemBase ID: 690144
• Molecular Formular: C22H24N4O3S3
• Molecular Mass: 488.64596
• Monoisotopic Mass: 488.10105365
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNS(=O)(=O)Cc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O3S3/c1-15-19(11-24-32(28,29)14-16-6-4-3-5-7-16)18-8-9-26(12-17(18)10-23-15)21(27)20-13-31-22(25-20)30-2/h3-7,10,13,24H,8-9,11-12,14H2,1-2H3
• InChIKey: RKOVPRLSCDPJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4534214
• LogD (pH = 7.4): 2.6192558
• Log P: 2.622724
• Molar Refractivity: 128.6098 cm^3
• Polarizability: 49.743195 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: 2.26
• LOG S: -5.95
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5