2-(methylsulfanyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase ID: 450815
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: n1c(c2c(nc1CNC(=O)c1c(SC)cccc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H26N4OS/c1-32-23-16-8-6-14-21(23)26(31)28-18-24-29-22-15-7-5-13-20(22)25(30-24)27-17-9-12-19-10-3-2-4-11-19/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,28,31)(H,27,29,30)
• InChIKey: WXZYOMCGKHZBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• Synonyms: 2-(methylthio)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.889772
• LogD (pH = 7.4): 5.900997
• Log P: 5.901142
• Molar Refractivity: 134.1337 cm^3
• Polarizability: 51.427902 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.97
• LOG S: -7.79
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8