2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 580723
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H25N3O3/c1-5-10-23(13-16-8-7-9-17(11-16)26-6-2)19(24)12-18-14(3)21-15(4)22-20(18)25/h5,7-9,11H,1,6,10,12-13H2,2-4H3,(H,21,22,25)
• InChIKey: WUCGRQMOQKAZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-ethoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.508047
• LogD (pH = 7.4): 1.5023227
• Log P: 1.5081353
• Molar Refractivity: 102.395 cm^3
• Polarizability: 38.716236 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.98
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8