N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]amino}acetamide

• ChemBase ID: 713230
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCC(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H24N6O/c27-19(25-20-23-16-7-1-2-8-17(16)24-20)14-22-13-18(26-10-3-4-11-26)15-6-5-9-21-12-15/h1-2,5-9,12,18,22H,3-4,10-11,13-14H2,(H2,23,24,25,27)
• InChIKey: HDBIYZTYXVJGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.582646
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.96363956
• LogD (pH = 7.4): 0.8006866
• Log P: 1.5018407
• Molar Refractivity: 105.1251 cm^3
• Polarizability: 41.607853 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.99
• LOG S: -2.26
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7