N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase ID: 500391
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1c(SC)cccc1)N(Cc1ccccc1)CC
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc2ccccc2c(n1)N(Cc1ccccc1)CC
• InChI: InChI=1S/C26H26N4OS/c1-3-30(18-19-11-5-4-6-12-19)25-20-13-7-9-15-22(20)28-24(29-25)17-27-26(31)21-14-8-10-16-23(21)32-2/h4-16H,3,17-18H2,1-2H3,(H,27,31)
• InChIKey: MXEQRYWBCGMRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-(methylsulfanyl)benzamide
• Synonyms: N-({4-[benzyl(ethyl)amino]-2-quinazolinyl}methyl)-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.194207
• LogD (pH = 7.4): 6.202078
• Log P: 6.202179
• Molar Refractivity: 133.7611 cm^3
• Polarizability: 51.50337 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -6.65
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6