3-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-(2-fluorophenyl)urea

• ChemBase ID: 405364
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)Nc2c(F)cccc2)cccn1
• Canonical SMILES: O=C(Nc1ccccc1F)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C21H21FN4O/c1-26(15-16-8-3-2-4-9-16)20-17(10-7-13-23-20)14-24-21(27)25-19-12-6-5-11-18(19)22/h2-13H,14-15H2,1H3,(H2,24,25,27)
• InChIKey: ZIMVGWPKDDVEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-(2-fluorophenyl)urea
• IUPAC Traditional name: 3-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1-(2-fluorophenyl)urea
• Synonyms: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-N'-(2-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.513342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4891806
• LogD (pH = 7.4): 4.153865
• Log P: 4.1775637
• Molar Refractivity: 106.5212 cm^3
• Polarizability: 39.100594 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.85
• LOG S: -4.96
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6