6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 403043
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2[nH]c(=O)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2/c22-14-6-1-5-13(20-14)15(23)19-10-12-4-2-9-21(11-12)16-17-7-3-8-18-16/h1,3,5-8,12H,2,4,9-11H2,(H,19,23)(H,20,22)
• InChIKey: WYGAEXBUNROONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyridine-2-carboxamide
• Synonyms: 6-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.576386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23431234
• LogD (pH = 7.4): 0.23399901
• Log P: 0.23658133
• Molar Refractivity: 89.3486 cm^3
• Polarizability: 32.283653 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -2.63
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4