2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase ID: 524392
• Molecular Formular: C17H13N5
• Molecular Mass: 287.31862
• Monoisotopic Mass: 287.11709544
• SMILES: c1(c2n(c3ncccn3)ccc2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1cccn1c1ncccn1
• InChI: InChI=1S/C17H13N5/c1-2-6-13(7-3-1)15-16(21-12-20-15)14-8-4-11-22(14)17-18-9-5-10-19-17/h1-12H,(H,20,21)
• InChIKey: SCVCUVGWBPWANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC Traditional name: 2-[2-(5-phenyl-3H-imidazol-4-yl)pyrrol-1-yl]pyrimidine
• Synonyms: 2-[2-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.889811
• LogD (pH = 7.4): 3.088451
• Log P: 3.0918734
• Molar Refractivity: 95.0309 cm^3
• Polarizability: 34.653545 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -4.7
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3