2-cyclopropyl-N-ethyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 630970
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc([nH]c1=O)C1CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-2-22(12-6-9-14-7-4-3-5-8-14)19(24)16-13-20-17(15-10-11-15)21-18(16)23/h3-9,13,15H,2,10-12H2,1H3,(H,20,21,23)/b9-6+
• InChIKey: BSIUDIZQRGSKHF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-ethyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-ethyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-ethyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.947104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.189422
• LogD (pH = 7.4): 2.1788142
• Log P: 2.1895616
• Molar Refractivity: 94.1186 cm^3
• Polarizability: 35.544697 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.8
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 6