N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(piperidin-1-yl)pyridine-2-carboxamide

• ChemBase ID: 607056
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(c(N2CCCCC2)cccn1)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1ncccc1N1CCCCC1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H21N5O2/c23-15-11-13(20-12-21-15)6-8-19-17(24)16-14(5-4-7-18-16)22-9-2-1-3-10-22/h4-5,7,11-12H,1-3,6,8-10H2,(H,19,24)(H,20,21,23)
• InChIKey: CMNQWOPZJSHPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(piperidin-1-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(piperidin-1-yl)pyridine-2-carboxamide
• Synonyms: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-piperidin-1-ylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34993947
• LogD (pH = 7.4): 0.34650323
• Log P: 0.35006696
• Molar Refractivity: 92.9009 cm^3
• Polarizability: 33.931057 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.47
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5