2-(methylsulfanyl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase ID: 783731
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CSC
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C16H18N4OS/c1-22-10-15(21)19-13-5-2-6-14-12(13)9-18-16(20-14)11-4-3-7-17-8-11/h3-4,7-9,13H,2,5-6,10H2,1H3,(H,19,21)
• InChIKey: AWVBMBJKQFULQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• Synonyms: 2-(methylthio)-N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.727289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.579496
• LogD (pH = 7.4): 1.5881075
• Log P: 1.5882188
• Molar Refractivity: 98.1319 cm^3
• Polarizability: 34.27004 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -3.75
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3