2-(pyridin-2-yl)-5-(thiomorpholine-4-carbonyl)pyrimidin-4-ol

• ChemBase ID: 485489
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c1(C(=O)N2CCSCC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCSCC1
• InChI: InChI=1S/C14H14N4O2S/c19-13-10(14(20)18-5-7-21-8-6-18)9-16-12(17-13)11-3-1-2-4-15-11/h1-4,9H,5-8H2,(H,16,17,19)
• InChIKey: OGVCNKMDZXIFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-5-(thiomorpholine-4-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyridin-2-yl)-5-(thiomorpholine-4-carbonyl)pyrimidin-4-ol
• Synonyms: 2-pyridin-2-yl-5-(thiomorpholin-4-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.611849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.108697
• LogD (pH = 7.4): 2.108473
• Log P: 2.1087325
• Molar Refractivity: 92.1308 cm^3
• Polarizability: 31.090275 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.54
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 2