4-fluoro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide

• ChemBase ID: 477742
• Molecular Formular: C15H16FN5O2
• Molecular Mass: 317.3182432
• Monoisotopic Mass: 317.128803
• SMILES: c1(C(=O)NCCNC(=O)c2ccc(cc2)F)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN5O2/c1-17-15-20-8-11(9-21-15)14(23)19-7-6-18-13(22)10-2-4-12(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,22)(H,19,23)(H,17,20,21)
• InChIKey: RFRLYKQTKXMSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[2-(methylamino)pyrimidin-5-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.675822
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.29425824
• LogD (pH = 7.4): 0.29435372
• Log P: 0.29435512
• Molar Refractivity: 85.1177 cm^3
• Polarizability: 30.240646 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.54
• LOG S: -1.98
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6