N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 568609
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O2S2/c1-24-10-16-20-12(9-25-16)6-7-18-15(22)8-21-11-19-14-5-3-2-4-13(14)17(21)23/h2-5,9,11H,6-8,10H2,1H3,(H,18,22)
• InChIKey: VJYNTXZRFMIEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2802876
• LogD (pH = 7.4): 1.2815089
• Log P: 1.2815245
• Molar Refractivity: 101.5187 cm^3
• Polarizability: 37.715107 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -3.01
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7