N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 860013
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1c([nH]cc1C)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1[nH]cc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C13H16N4O/c1-10-7-15-12(17-10)9-16-13(18)5-4-11-3-2-6-14-8-11/h2-3,6-8H,4-5,9H2,1H3,(H,15,17)(H,16,18)
• InChIKey: HBSNCQBSPOIUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.659165
• LogD (pH = 7.4): 0.044377264
• Log P: 0.06516351
• Molar Refractivity: 68.0145 cm^3
• Polarizability: 26.177334 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -0.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5