2-(3-{2-[2-(propan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)-1H-1,3-benzodiazole

• ChemBase ID: 379414
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c1(n(ccn1)CCCc1nc2c([nH]1)cccc2)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)c1nccn1CCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H22N6/c1-14(2)19-22-12-15(13-23-19)20-21-9-11-26(20)10-5-8-18-24-16-6-3-4-7-17(16)25-18/h3-4,6-7,9,11-14H,5,8,10H2,1-2H3,(H,24,25)
• InChIKey: CFHCVYFFCZZSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-[2-(propan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}propyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[2-(2-isopropylpyrimidin-5-yl)imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• Synonyms: 2-{3-[2-(2-isopropylpyrimidin-5-yl)-1H-imidazol-1-yl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5407095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.467835
• LogD (pH = 7.4): 3.522257
• Log P: 3.5551484
• Molar Refractivity: 111.8057 cm^3
• Polarizability: 40.38105 Å^3
• Polar Surface Area: 72.28 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: 2.48
• LOG S: -3.84
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6