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

• ChemBase ID: 747946
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H16N4O2S/c1-2-5-14-19-12(9-23-14)16(22)17-8-13-18-11-7-4-3-6-10(11)15(21)20-13/h3-4,6-7,9H,2,5,8H2,1H3,(H,17,22)(H,18,20,21)
• InChIKey: GYRLNVILSKONKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8347932
• LogD (pH = 7.4): 1.833039
• Log P: 1.835144
• Molar Refractivity: 89.3689 cm^3
• Polarizability: 32.543148 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.31
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5