2-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrol-1-yl}pyrimidine

• ChemBase ID: 710357
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c1(nc(c[nH]1)c1ccc(cc1)OCC)c1n(c2ncccn2)ccc1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1cccn1c1ncccn1
• InChI: InChI=1S/C19H17N5O/c1-2-25-15-8-6-14(7-9-15)16-13-22-18(23-16)17-5-3-12-24(17)19-20-10-4-11-21-19/h3-13H,2H2,1H3,(H,22,23)
• InChIKey: VWZYCVNQRAWXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrol-1-yl}pyrimidine
• IUPAC Traditional name: 2-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyrrol-1-yl}pyrimidine
• Synonyms: 2-{2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1H-pyrrol-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.662632
• LogD (pH = 7.4): 3.7473495
• Log P: 3.7485538
• Molar Refractivity: 116.3306 cm^3
• Polarizability: 38.271694 Å^3
• Polar Surface Area: 68.62 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: 4.13
• LOG S: -5.14
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5