N-[(3-methyl-7-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylsulfanyl)benzamide

• ChemBase ID: 752745
• Molecular Formular: C26H27N5OS2
• Molecular Mass: 489.65548
• Monoisotopic Mass: 489.16570251
• SMILES: n1(c2nccs2)c(CN2Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC2)ccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C26H27N5OS2/c1-18-23(15-29-25(32)22-7-3-4-8-24(22)33-2)21-9-12-30(16-19(21)14-28-18)17-20-6-5-11-31(20)26-27-10-13-34-26/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3,(H,29,32)
• InChIKey: QWONCWLWRZNZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4524512
• LogD (pH = 7.4): 4.0189433
• Log P: 4.2442713
• Molar Refractivity: 150.6157 cm^3
• Polarizability: 53.10637 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -5.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6