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

• ChemBase ID: 717638
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)CC(C)C
• Canonical SMILES: CC(Cc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H15N3O2/c1-9(2)7-13-16-6-4-11(17-13)12-8-10(14(18)19)3-5-15-12/h3-6,8-9H,7H2,1-2H3,(H,18,19)
• InChIKey: GYALWOIODRAAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(2-methylpropyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-(2-isobutylpyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5970464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7918888
• LogD (pH = 7.4): -0.68564403
• Log P: 2.5664046
• Molar Refractivity: 70.6147 cm^3
• Polarizability: 28.212523 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.72
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 4