2-[3-(2-methyl-1H-imidazol-1-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 556066
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(C(=O)NCc2ncccc2)c(NC(=O)CCn2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C20H21N5O2/c1-15-21-11-13-25(15)12-9-19(26)24-18-8-3-2-7-17(18)20(27)23-14-16-6-4-5-10-22-16/h2-8,10-11,13H,9,12,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: JFEMSQXVNSSTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methyl-1H-imidazol-1-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[3-(2-methylimidazol-1-yl)propanamido]-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 2-{[3-(2-methyl-1H-imidazol-1-yl)propanoyl]amino}-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.593115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63296384
• LogD (pH = 7.4): 1.4194554
• Log P: 1.6634035
• Molar Refractivity: 103.3201 cm^3
• Polarizability: 38.595108 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -1.49
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7