N-[(2-ethoxyphenyl)methyl]-2-(methylsulfanyl)-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 645720
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc([nH]c1=O)SC)Cc1ccccc1OCC
• InChI: InChI=1S/C18H21N3O3S/c1-4-10-21(12-13-8-6-7-9-15(13)24-5-2)17(23)14-11-19-18(25-3)20-16(14)22/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,19,20,22)
• InChIKey: KDTGFKBEXPLPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-2-(methylsulfanyl)-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-2-(methylsulfanyl)-4-oxo-N-(prop-2-en-1-yl)-3H-pyrimidine-5-carboxamide
• Synonyms: N-allyl-N-(2-ethoxybenzyl)-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.451299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7469187
• LogD (pH = 7.4): 2.714756
• Log P: 2.747349
• Molar Refractivity: 99.946 cm^3
• Polarizability: 38.128654 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: 2.1
• LOG S: -3.62
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8