N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 642261
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H20ClN5O/c1-24(11-13-4-7-20-8-5-13)12-18(25)21-9-6-17-22-15-3-2-14(19)10-16(15)23-17/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: PEBRFDQNUWKZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N~1~-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.040225945
• LogD (pH = 7.4): 1.4158695
• Log P: 1.5166421
• Molar Refractivity: 97.6016 cm^3
• Polarizability: 38.984314 Å^3
• Polar Surface Area: 73.91 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: 1.75
• LOG S: -2.0
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7