N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 418249
• Molecular Formular: C21H19ClN4O2S2
• Molecular Mass: 458.98416
• Monoisotopic Mass: 458.06379555
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CSc1ccncc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CSc1ccncc1
• InChI: InChI=1S/C21H19ClN4O2S2/c1-29-21-24-7-4-18(26-21)13-8-14-9-15(28-20(14)17(22)10-13)11-25-19(27)12-30-16-2-5-23-6-3-16/h2-8,10,15H,9,11-12H2,1H3,(H,25,27)
• InChIKey: HGXARRZWEHRMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(4-pyridinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.629162
• LogD (pH = 7.4): 3.7299979
• Log P: 3.7314918
• Molar Refractivity: 122.0813 cm^3
• Polarizability: 48.39386 Å^3
• Polar Surface Area: 77.0 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: 3.94
• LOG S: -6.55
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6