N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 751796
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-14-6-4-8-16-18(14)24-17(23-16)13-22-20(26)19(25-10-2-3-11-25)15-7-5-9-21-12-15/h4-9,12,19H,2-3,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PQOPFXNGNKXFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.948954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0024758556
• LogD (pH = 7.4): 1.6374239
• Log P: 1.8067598
• Molar Refractivity: 100.4249 cm^3
• Polarizability: 40.00749 Å^3
• Polar Surface Area: 73.91 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: 2.31
• LOG S: -2.42
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5