2-[2-(pyrimidin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 739664
• Molecular Formular: C14H9N5O2
• Molecular Mass: 279.25356
• Monoisotopic Mass: 279.07562455
• SMILES: n1c(c2ncccn2)nccc1c1cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)c1ncccn1
• InChI: InChI=1S/C14H9N5O2/c20-14(21)9-2-6-15-11(8-9)10-3-7-18-13(19-10)12-16-4-1-5-17-12/h1-8H,(H,20,21)
• InChIKey: QNVRLONBTTVLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrimidin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(pyrimidin-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-(2,2'-bipyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587775
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.03091455
• LogD (pH = 7.4): -1.4466422
• Log P: 1.9404334
• Molar Refractivity: 94.5641 cm^3
• Polarizability: 28.766888 Å^3
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -1.59
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 3