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

• ChemBase ID: 377139
• Molecular Formular: C18H15N7O2S
• Molecular Mass: 393.4224
• Monoisotopic Mass: 393.10079376
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H15N7O2S/c26-16(14-8-20-15(24-17(14)27)9-25-11-19-10-23-25)21-6-13-7-22-18(28-13)12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,21,26)(H,20,24,27)
• InChIKey: ZDOVUPRIYYQNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769818
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.370481
• LogD (pH = 7.4): 2.370744
• Log P: 2.3709292
• Molar Refractivity: 125.8993 cm^3
• Polarizability: 38.818077 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.59
• LOG S: -3.43
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6