4-hydroxy-2-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 613797
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C16H14N4O2S/c1-10-17-7-12(16(22)20-10)15(21)18-8-13-14(19-9-23-13)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,21)(H,17,20,22)
• InChIKey: UJQXYPSYRUORBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.935704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0626843
• LogD (pH = 7.4): 3.062601
• Log P: 3.0627244
• Molar Refractivity: 87.9855 cm^3
• Polarizability: 33.913036 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -3.65
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4