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

• ChemBase ID: 865913
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(C(=O)NCC2CN(c3ncccn3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2/c22-14-5-4-13(10-19-14)15(23)20-9-12-3-1-8-21(11-12)16-17-6-2-7-18-16/h2,4-7,10,12H,1,3,8-9,11H2,(H,19,22)(H,20,23)
• InChIKey: UZTNQNQUTNMLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.041768733
• LogD (pH = 7.4): 0.04373103
• Log P: 0.0440087
• Molar Refractivity: 88.0425 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