2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 395136
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-12-19-16(21-20-12)25-9-14(23)22(2)8-13-17-11-7-5-4-6-10(11)15(24)18-13/h4-7H,3,8-9H2,1-2H3,(H,17,18,24)(H,19,20,21)
• InChIKey: UESIQSDVTPVVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.229474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.335683
• LogD (pH = 7.4): 1.2785954
• Log P: 1.3368765
• Molar Refractivity: 99.0816 cm^3
• Polarizability: 35.8101 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.83
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 6