N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 514401
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O/c1-20(2,3)17(13-26-10-9-21-14-26)25-18(27)15-11-22-19(23-12-15)24-16-7-5-4-6-8-16/h4-12,14,17H,13H2,1-3H3,(H,25,27)(H,22,23,24)
• InChIKey: YQZDDSLPROXTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3003094
• LogD (pH = 7.4): 2.764684
• Log P: 2.8317616
• Molar Refractivity: 104.8826 cm^3
• Polarizability: 39.564156 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.58
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7