N-[2-fluoro-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase ID: 419076
• Molecular Formular: C19H30FN5O2
• Molecular Mass: 379.4722032
• Monoisotopic Mass: 379.23835345
• SMILES: N(C(=O)C(C)C)c1cc(NC(=O)NCCCN2CCN(CC2)C)ccc1F
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C19H30FN5O2/c1-14(2)18(26)23-17-13-15(5-6-16(17)20)22-19(27)21-7-4-8-25-11-9-24(3)10-12-25/h5-6,13-14H,4,7-12H2,1-3H3,(H,23,26)(H2,21,22,27)
• InChIKey: NKNYBNBSMSUAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-fluoro-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• Synonyms: N-{2-fluoro-5-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7483015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2157203
• LogD (pH = 7.4): 0.53858465
• Log P: 1.650745
• Molar Refractivity: 107.7098 cm^3
• Polarizability: 39.80329 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -3.09
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 7