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

• ChemBase ID: 474254
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1CCc1c[nH]cn1)C
• InChI: InChI=1S/C15H19N7/c1-11(2)21-15-18-7-12(8-19-15)14-17-4-6-22(14)5-3-13-9-16-10-20-13/h4,6-11H,3,5H2,1-2H3,(H,16,20)(H,18,19,21)
• InChIKey: UHMNMSPMEWCDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24176899
• LogD (pH = 7.4): 0.9480613
• Log P: 1.0291466
• Molar Refractivity: 96.7272 cm^3
• Polarizability: 32.22118 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.84
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6