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

• ChemBase ID: 651671
• Molecular Formular: C19H14ClN5O2
• Molecular Mass: 379.79976
• Monoisotopic Mass: 379.08360239
• SMILES: n1(c2c(CNC(=O)c3c(=O)[nH]cc(c3)Cl)cccn2)cnc2c1cccc2
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H14ClN5O2/c20-13-8-14(19(27)23-10-13)18(26)22-9-12-4-3-7-21-17(12)25-11-24-15-5-1-2-6-16(15)25/h1-8,10-11H,9H2,(H,22,26)(H,23,27)
• InChIKey: PDWVMSPYJUAFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6538554
• LogD (pH = 7.4): 1.7908169
• Log P: 1.7985858
• Molar Refractivity: 112.228 cm^3
• Polarizability: 39.278385 Å^3
• Polar Surface Area: 88.91 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: 0.25
• LOG S: -3.49
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4