2-[2-(azocan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 333116
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCCCCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCCCCCC1
• InChI: InChI=1S/C17H20N4O2/c22-16(23)13-6-8-18-15(12-13)14-7-9-19-17(20-14)21-10-4-2-1-3-5-11-21/h6-9,12H,1-5,10-11H2,(H,22,23)
• InChIKey: VXBOGCBGDJRHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azocan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(azocan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-(2-azocan-1-ylpyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.647545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5271839
• LogD (pH = 7.4): 0.087694
• Log P: 3.1473305
• Molar Refractivity: 87.9324 cm^3
• Polarizability: 34.224888 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: 3.76
• LOG S: -4.69
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3