4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 566259
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c1(c(nc(nc1)c1sccc1)O)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1cccs1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c1-2-12-24(13-6-10-16-8-4-3-5-9-16)21(26)17-15-22-19(23-20(17)25)18-11-7-14-27-18/h3-11,14-15H,2,12-13H2,1H3,(H,22,23,25)/b10-6+
• InChIKey: OJPIDEQGXROIQC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.664354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.559735
• LogD (pH = 7.4): 5.5595083
• Log P: 5.559738
• Molar Refractivity: 120.3933 cm^3
• Polarizability: 41.407536 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.02
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 7