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

• ChemBase ID: 532825
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1c(c(C(=O)NCc2nc(cs2)c2ccccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-19(2,3)18-21-9-13(17(25)23-18)16(24)20-10-15-22-14(11-26-15)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,20,24)(H,21,23,25)
• InChIKey: ZTOWHWDSSNBULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.873249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8609
• LogD (pH = 7.4): 4.8607802
• Log P: 4.8609223
• Molar Refractivity: 101.2308 cm^3
• Polarizability: 39.42938 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: 3.43
• LOG S: -4.82
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5