N-(5-methyl-2-pentanamidophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 635589
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H20N4O4/c1-3-4-5-14(22)18-11-7-6-10(2)8-12(11)19-16(24)13-9-15(23)21-17(25)20-13/h6-9H,3-5H2,1-2H3,(H,18,22)(H,19,24)(H2,20,21,23,25)
• InChIKey: GGVSWAFXTDWOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-2-pentanamidophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(5-methyl-2-pentanamidophenyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[5-methyl-2-(pentanoylamino)phenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.282972
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.5473716
• LogD (pH = 7.4): 1.5418582
• Log P: 1.5474423
• Molar Refractivity: 95.285 cm^3
• Polarizability: 34.41784 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.09
• LOG S: -2.64
• Polar Surface Area: 123.92 Å^2
• Rotatable Bonds: 6