N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 332055
• Molecular Formular: C18H20ClN5O3
• Molecular Mass: 389.8361
• Monoisotopic Mass: 389.12546721
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(c1cc(Cl)c[nH]c1=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H20ClN5O3/c1-12(25)23-5-7-24(8-6-23)16-13(3-2-4-20-16)10-21-17(26)15-9-14(19)11-22-18(15)27/h2-4,9,11H,5-8,10H2,1H3,(H,21,26)(H,22,27)
• InChIKey: QBYPPKLEZFIQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2385025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86705655
• LogD (pH = 7.4): -0.21580411
• Log P: -0.18724912
• Molar Refractivity: 103.0738 cm^3
• Polarizability: 38.120594 Å^3
• Polar Surface Area: 94.64 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: -1.88
• LOG S: -1.75
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4