[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 754020
• Molecular Formular: C22H22FN5
• Molecular Mass: 375.4419832
• Monoisotopic Mass: 375.18592395
• SMILES: n1c2c([nH]c1CCCNCc1cnc(nc1)c1cc(ccc1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN5/c1-15-4-2-5-17(10-15)22-25-13-16(14-26-22)12-24-9-3-6-21-27-19-8-7-18(23)11-20(19)28-21/h2,4-5,7-8,10-11,13-14,24H,3,6,9,12H2,1H3,(H,27,28)
• InChIKey: RATBEDCJWHTWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.494687
• LogD (pH = 7.4): 2.4524896
• Log P: 4.252656
• Molar Refractivity: 118.9435 cm^3
• Polarizability: 42.969906 Å^3
• Polar Surface Area: 66.49 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: 3.54
• LOG S: -3.96
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7