1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 594166
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN(Cc2ccncc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)Cc1ccncc1
• InChI: InChI=1S/C20H22FN5O/c1-25(12-14-6-8-22-9-7-14)13-19(27)26-10-2-3-18(26)20-23-16-5-4-15(21)11-17(16)24-20/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,23,24)
• InChIKey: WAKSONJPFVZDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: 2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17996038
• LogD (pH = 7.4): 1.5493618
• Log P: 1.6597164
• Molar Refractivity: 100.4968 cm^3
• Polarizability: 39.72141 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.25
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5