N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase ID: 653460
• Molecular Formular: C14H17N7
• Molecular Mass: 283.33168
• Monoisotopic Mass: 283.15454358
• SMILES: c1(c2nc(ncc2C)NCCc2nc[nH]c2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H17N7/c1-10-7-17-14(16-5-3-11-8-15-9-18-11)20-13(10)12-4-6-19-21(12)2/h4,6-9H,3,5H2,1-2H3,(H,15,18)(H,16,17,20)
• InChIKey: LYWAORIGMOQHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16746859
• LogD (pH = 7.4): 0.94811577
• Log P: 1.0201455
• Molar Refractivity: 93.193 cm^3
• Polarizability: 30.973806 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.14
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5