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

• ChemBase ID: 369710
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-23-7-4-8-24(10-9-23)18-14(5-3-6-20-18)12-22-19(26)15-11-16(25)17(27-2)13-21-15/h3,5-6,11,13H,4,7-10,12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: BEVQLZPSVZBYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339278
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6165123
• LogD (pH = 7.4): -0.76940966
• Log P: 0.027130105
• Molar Refractivity: 106.4725 cm^3
• Polarizability: 39.063892 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.23
• LOG S: -2.17
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5