N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase ID: 849130
• Molecular Formular: C14H17N7
• Molecular Mass: 283.33168
• Monoisotopic Mass: 283.15454358
• SMILES: c1(n(ccn1)CCc1c[nH]nc1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H17N7/c1-20(2)14-16-9-12(10-17-14)13-15-4-6-21(13)5-3-11-7-18-19-8-11/h4,6-10H,3,5H2,1-2H3,(H,18,19)
• InChIKey: AQXGKWZJOHFAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]imidazol-2-yl}pyrimidin-2-amine
• Synonyms: N,N-dimethyl-5-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85792875
• LogD (pH = 7.4): 1.2732612
• Log P: 1.28386
• Molar Refractivity: 93.105 cm^3
• Polarizability: 30.373291 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.27
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5