2-benzyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 776274
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNC(=O)c2csc(n2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C17H16N4O2S/c1-11-19-13(8-15(22)20-11)9-18-17(23)14-10-24-16(21-14)7-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: GZVCCYMQZURNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.785259
• LogD (pH = 7.4): 2.7852557
• Log P: 2.7852674
• Molar Refractivity: 91.7056 cm^3
• Polarizability: 34.356552 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.09
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5