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

• ChemBase ID: 481436
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cn2cnc3c(c2=O)cccc3)nnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-3-23-12(2)20-21-17(23)26-9-8-18-15(24)10-22-11-19-14-7-5-4-6-13(14)16(22)25/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)
• InChIKey: OWMMNAIAVRQIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32067445
• LogD (pH = 7.4): 0.32224423
• Log P: 0.32226428
• Molar Refractivity: 104.381 cm^3
• Polarizability: 37.574425 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.65
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 7