N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 489338
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1c(C(=O)Nc2c(CC)cccc2)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H18N4O4/c1-2-12-7-3-5-9-14(12)21-18(26)13-8-4-6-10-15(13)22-19(27)16-11-17(25)24-20(28)23-16/h3-11H,2H2,1H3,(H,21,26)(H,22,27)(H2,23,24,25,28)
• InChIKey: AXGWSMPCJPBWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(2-{[(2-ethylphenyl)amino]carbonyl}phenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282629
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2564414
• LogD (pH = 7.4): 2.2509239
• Log P: 2.2565122
• Molar Refractivity: 106.7276 cm^3
• Polarizability: 38.432003 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.26
• LOG S: -3.04
• Polar Surface Area: 123.92 Å^2
• Rotatable Bonds: 5