2-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 441712
• Molecular Formular: C16H11N5O2
• Molecular Mass: 305.29084
• Monoisotopic Mass: 305.09127462
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1n(c2ncccn2)ccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1cccn1c1ncccn1
• InChI: InChI=1S/C16H11N5O2/c22-15(23)10-4-5-11-12(9-10)20-14(19-11)13-3-1-8-21(13)16-17-6-2-7-18-16/h1-9H,(H,19,20)(H,22,23)
• InChIKey: SPCVWLRDTXEMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[1-(pyrimidin-2-yl)pyrrol-2-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9716964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7527453
• LogD (pH = 7.4): -0.69954604
• Log P: 1.366365
• Molar Refractivity: 103.5665 cm^3
• Polarizability: 32.762573 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.73
• LOG S: -3.76
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3