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

• ChemBase ID: 405348
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O2S/c1-2-13-18-19-14(23-13)7-16-12(21)8-20-9-17-11-6-4-3-5-10(11)15(20)22/h3-6,9H,2,7-8H2,1H3,(H,16,21)
• InChIKey: PZOWUSNRMQSZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.233509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23828141
• LogD (pH = 7.4): 0.23940085
• Log P: 0.23942085
• Molar Refractivity: 88.938 cm^3
• Polarizability: 31.917067 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -3.21
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5