N-ethyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase ID: 759746
• Molecular Formular: C14H17N7
• Molecular Mass: 283.33168
• Monoisotopic Mass: 283.15454358
• SMILES: c1(n(ccn1)CCn1nccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C14H17N7/c1-2-15-14-17-10-12(11-18-14)13-16-5-7-20(13)8-9-21-6-3-4-19-21/h3-7,10-11H,2,8-9H2,1H3,(H,15,17,18)
• InChIKey: DXVDYHFZYHVYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49597028
• LogD (pH = 7.4): 0.90725726
• Log P: 0.91766477
• Molar Refractivity: 103.5562 cm^3
• Polarizability: 30.37155 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -2.82
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6