N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 375543
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C17H16N4O2S/c1-2-21(11-12-5-7-18-8-6-12)17(23)13-10-19-15(20-16(13)22)14-4-3-9-24-14/h3-10H,2,11H2,1H3,(H,19,20,22)
• InChIKey: SEYSIWWAWFVWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4-hydroxy-N-(pyridin-4-ylmethyl)-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.664109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0148056
• LogD (pH = 7.4): 3.1234374
• Log P: 3.1253219
• Molar Refractivity: 103.3938 cm^3
• Polarizability: 35.166298 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -1.19
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5