4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide

• ChemBase ID: 652853
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O3/c1-19(2,3)15(10-23-9-8-20-12-23)21-17(26)13-4-6-14(7-5-13)24-11-16(25)22-18(24)27/h4-9,12,15H,10-11H2,1-3H3,(H,21,26)(H,22,25,27)
• InChIKey: HRFBJFRYCLGPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.066733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5631643
• LogD (pH = 7.4): 1.0184567
• Log P: 1.0947285
• Molar Refractivity: 99.4485 cm^3
• Polarizability: 37.858875 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.49
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6