N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 342427
• Molecular Formular: C24H26N4OS
• Molecular Mass: 418.55444
• Monoisotopic Mass: 418.18273247
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CSc1ncccn1
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CSc1ncccn1
• InChI: InChI=1S/C24H26N4OS/c1-28(16-19-8-3-2-4-9-19)24(14-20-10-5-6-11-21(20)15-24)18-27-22(29)17-30-23-25-12-7-13-26-23/h2-13H,14-18H2,1H3,(H,27,29)
• InChIKey: NUNHZDOFXIUPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50894266
• LogD (pH = 7.4): 2.093015
• Log P: 3.7197978
• Molar Refractivity: 123.247 cm^3
• Polarizability: 47.553795 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -4.82
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8