N-(2-fluorophenyl)-5-[({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 700657
• Molecular Formular: C17H20FN5OS
• Molecular Mass: 361.4370032
• Monoisotopic Mass: 361.13725951
• SMILES: c1(ncc(s1)CNCc1n(cnc1)CCOC)Nc1c(F)cccc1
• Canonical SMILES: COCCn1cncc1CNCc1cnc(s1)Nc1ccccc1F
• InChI: InChI=1S/C17H20FN5OS/c1-24-7-6-23-12-20-9-13(23)8-19-10-14-11-21-17(25-14)22-16-5-3-2-4-15(16)18/h2-5,9,11-12,19H,6-8,10H2,1H3,(H,21,22)
• InChIKey: HXBZNMKKETVYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-5-[({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-fluorophenyl)-5-[({[3-(2-methoxyethyl)imidazol-4-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• Synonyms: N-(2-fluorophenyl)-5-[({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.822827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5309942
• LogD (pH = 7.4): 2.0243611
• Log P: 2.2924094
• Molar Refractivity: 95.8595 cm^3
• Polarizability: 36.28684 Å^3
• Polar Surface Area: 64.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.0
• Polar Surface Area: 64.0 Å^2
• Rotatable Bonds: 9