N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)but-2-ynamide

• ChemBase ID: 766407
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)C#CC
• Canonical SMILES: CC#CC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H17N3O/c1-2-7-17(22)20-15-10-6-11-16-14(15)12-19-18(21-16)13-8-4-3-5-9-13/h3-5,8-9,12,15H,6,10-11H2,1H3,(H,20,22)
• InChIKey: HWURBZLPGMWRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)but-2-ynamide
• IUPAC Traditional name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)but-2-ynamide
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-butynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.347476
• LogD (pH = 7.4): 3.3477013
• Log P: 3.3477042
• Molar Refractivity: 96.4497 cm^3
• Polarizability: 32.85199 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -5.04
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3