2-tert-butyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 333271
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1c(c(C(=O)NCCCn2c(ncc2)CC)cnc1C(C)(C)C)O
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-13-18-8-10-22(13)9-6-7-19-14(23)12-11-20-16(17(2,3)4)21-15(12)24/h8,10-11H,5-7,9H2,1-4H3,(H,19,23)(H,20,21,24)
• InChIKey: VSLQOANIEOTIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-[3-(2-ethylimidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0657938
• LogD (pH = 7.4): 2.940361
• Log P: 3.144869
• Molar Refractivity: 93.1921 cm^3
• Polarizability: 34.835182 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.36
• LOG S: -2.78
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7