N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 843752
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: n1c(scc1CC)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H17N5OS/c1-2-14-11-24-15(22-14)5-7-19-17(23)13-9-20-16(21-10-13)12-4-3-6-18-8-12/h3-4,6,8-11H,2,5,7H2,1H3,(H,19,23)
• InChIKey: VHYMQVFHCFUWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6858667
• LogD (pH = 7.4): 1.6943253
• Log P: 1.6944352
• Molar Refractivity: 103.0174 cm^3
• Polarizability: 35.419003 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.44
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 6