2-(1-methyl-1H-imidazol-2-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

• ChemBase ID: 829582
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(c2c(C(=O)NCCc3cc(=O)[nH]cn3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N5O2/c1-22-9-8-18-16(22)13-4-2-3-5-14(13)17(24)19-7-6-12-10-15(23)21-11-20-12/h2-5,8-11H,6-7H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: XGPRWKUSPWBTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
• Synonyms: 2-(1-methyl-1H-imidazol-2-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13941337
• LogD (pH = 7.4): 0.33584586
• Log P: 0.35345536
• Molar Refractivity: 101.8123 cm^3
• Polarizability: 34.027008 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: -0.85
• LOG S: -2.14
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5