2-(1H-imidazol-2-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide

• ChemBase ID: 768548
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2c(c3ncc[nH]3)cccc2)cccn1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-6-2-1-5-16(17)18-21-8-9-22-18)24-14-15-4-3-7-23-19(15)25-10-12-27-13-11-25/h1-9H,10-14H2,(H,21,22)(H,24,26)
• InChIKey: ISHAMZDLCNQLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71289563
• LogD (pH = 7.4): 1.9037001
• Log P: 1.944664
• Molar Refractivity: 114.3618 cm^3
• Polarizability: 39.24632 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -4.59
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5