2-ethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 499169
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C(=O)(c1cnc(nc1)CC)NC(c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(NC(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C18H23N3O4/c1-6-16-19-9-13(10-20-16)18(22)21-11(2)12-7-14(23-3)17(25-5)15(8-12)24-4/h7-11H,6H2,1-5H3,(H,21,22)
• InChIKey: XEFXIONVKKFMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273222
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7650228
• LogD (pH = 7.4): 1.7650344
• Log P: 1.7650352
• Molar Refractivity: 94.3697 cm^3
• Polarizability: 35.841526 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.03
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 7