N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-4-carboxamide

• ChemBase ID: 765908
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(nc(nc(c1)OC)OC)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(OC)nc(n1)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H21N3O4/c1-24-16-13-15(19-18(20-16)25-2)17(23)21(11-12-22)10-6-9-14-7-4-3-5-8-14/h3-9,13,22H,10-12H2,1-2H3/b9-6+
• InChIKey: CIXFIQXPJIJNQR-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -3.81
• Polar Surface Area: 84.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.57291
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3357658
• LogD (pH = 7.4): 2.335766
• Log P: 2.335766
• Molar Refractivity: 95.6315 cm^3
• Polarizability: 35.70316 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 8