1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 731831
• Molecular Formular: C18H14N6O2S
• Molecular Mass: 378.40776
• Monoisotopic Mass: 378.08989472
• SMILES: n1c(NC(=O)NCc2[nH]c(=O)c3c(n2)cccc3)snc1c1ccccc1
• Canonical SMILES: O=C(Nc1snc(n1)c1ccccc1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H14N6O2S/c25-16-12-8-4-5-9-13(12)20-14(21-16)10-19-17(26)23-18-22-15(24-27-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21,25)(H2,19,22,23,24,26)
• InChIKey: KYNMZZFRCSSZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554747
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.852092
• LogD (pH = 7.4): 2.8498034
• Log P: 2.8525534
• Molar Refractivity: 115.2313 cm^3
• Polarizability: 37.836277 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.86
• LOG S: -3.55
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 4