[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine

• ChemBase ID: 582031
• Molecular Formular: C17H17FN6
• Molecular Mass: 324.3554832
• Monoisotopic Mass: 324.14987279
• SMILES: c12c(cnn1cccn2)CN(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H17FN6/c1-23(11-12-10-20-24-7-2-6-19-17(12)24)8-5-16-21-14-4-3-13(18)9-15(14)22-16/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,21,22)
• InChIKey: MWOVUEUZMDGYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• IUPAC Traditional name: [2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amine
• Synonyms: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.510735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7304554
• LogD (pH = 7.4): 1.2892135
• Log P: 2.0579817
• Molar Refractivity: 100.0822 cm^3
• Polarizability: 34.754375 Å^3
• Polar Surface Area: 62.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.64
• Polar Surface Area: 62.11 Å^2