N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 863902
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H19N5O2/c1-12(2)16-20-10-14(18(25)22-16)17(24)21-9-13-5-3-4-6-15(13)23-8-7-19-11-23/h3-8,10-12H,9H2,1-2H3,(H,21,24)(H,20,22,25)
• InChIKey: MFKTVMMLICVYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75109917
• LogD (pH = 7.4): 1.1830789
• Log P: 1.2260523
• Molar Refractivity: 103.9053 cm^3
• Polarizability: 36.160316 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -2.21
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5