2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 456081
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H18N4O3/c1-19(8-12-11(15(20)21)6-3-7-16-12)9-13-17-14(22-18-13)10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: NWVDEKXKSONSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.223467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08829497
• LogD (pH = 7.4): -1.5826211
• Log P: 0.7180433
• Molar Refractivity: 80.3581 cm^3
• Polarizability: 30.12899 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.72
• LOG S: -2.02
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6