1-[4-(pyridin-2-yl)pyrimidin-2-yl]azetidine-2-carboxylic acid

• ChemBase ID: 773198
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: N1(c2nc(c3ncccc3)ccn2)C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C13H12N4O2/c18-12(19)11-5-8-17(11)13-15-7-4-10(16-13)9-3-1-2-6-14-9/h1-4,6-7,11H,5,8H2,(H,18,19)
• InChIKey: MSEPRVYUPVXTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-2-yl)pyrimidin-2-yl]azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-[4-(pyridin-2-yl)pyrimidin-2-yl]azetidine-2-carboxylic acid
• Synonyms: 1-[4-(2-pyridinyl)-2-pyrimidinyl]-2-azetidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.773737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3421529
• LogD (pH = 7.4): -1.747502
• Log P: 1.0693663
• Molar Refractivity: 68.0585 cm^3
• Polarizability: 26.88791 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.62
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3