4-hydroxy-2-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 455282
• Molecular Formular: C15H14N6O2S
• Molecular Mass: 342.37566
• Monoisotopic Mass: 342.08989472
• SMILES: c1(nc(cs1)CCNC(=O)c1c(nc(nc1)C)O)c1ncccn1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H14N6O2S/c1-9-19-7-11(14(23)20-9)13(22)18-6-3-10-8-24-15(21-10)12-16-4-2-5-17-12/h2,4-5,7-8H,3,6H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: TXIZDTNTTXRUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9477415
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0490062
• LogD (pH = 7.4): 2.0488923
• Log P: 2.0490117
• Molar Refractivity: 109.6552 cm^3
• Polarizability: 32.755817 Å^3
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.27
• LOG S: -3.24
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 5