N-[2-(methylsulfanyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 718496
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C12H13N3O2S/c1-18-7-6-13-12(17)10-14-9-5-3-2-4-8(9)11(16)15-10/h2-5H,6-7H2,1H3,(H,13,17)(H,14,15,16)
• InChIKey: ADFFWYSWTZAPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-[2-(methylthio)ethyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.795385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94019485
• LogD (pH = 7.4): 0.81476367
• Log P: 0.94213724
• Molar Refractivity: 73.0296 cm^3
• Polarizability: 26.643581 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -3.71
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3