1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 449524
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H16N4O3/c1-10-5-6-14-11(4-3-7-18-14)12(10)8-19-15(22)13-9-21(2)17(24)20-16(13)23/h3-7,9H,8H2,1-2H3,(H,19,22)(H,20,23,24)
• InChIKey: RHLZSWWIWFYRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: 1-methyl-N-[(6-methylquinolin-5-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74009633
• LogD (pH = 7.4): 0.75632936
• Log P: 0.7679108
• Molar Refractivity: 87.2343 cm^3
• Polarizability: 34.25083 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.79
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 3