N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 730976
• Molecular Formular: C13H10N4O2S
• Molecular Mass: 286.3091
• Monoisotopic Mass: 286.05244658
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)c1ncsc1
• Canonical SMILES: O=C(c1cscn1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C13H10N4O2S/c18-12-8-3-1-2-4-9(8)16-11(17-12)5-14-13(19)10-6-20-7-15-10/h1-4,6-7H,5H2,(H,14,19)(H,16,17,18)
• InChIKey: QPZYGSPBSBAPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5666297
• LogD (pH = 7.4): 0.5648694
• Log P: 0.5669748
• Molar Refractivity: 75.7003 cm^3
• Polarizability: 27.136679 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -3.25
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3