1-{2-[(5-fluoroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase ID: 756132
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: c12c(ncnc2cccc1F)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C16H20FN5O/c17-12-4-1-5-13-14(12)16(21-10-20-13)19-6-8-22-7-2-3-11(9-22)15(18)23/h1,4-5,10-11H,2-3,6-9H2,(H2,18,23)(H,19,20,21)
• InChIKey: PUIAHUOHDZOCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-fluoroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(5-fluoroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide
• Synonyms: 1-{2-[(5-fluoroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9680434
• LogD (pH = 7.4): -0.2300624
• Log P: 1.0757202
• Molar Refractivity: 87.5934 cm^3
• Polarizability: 33.58391 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.32
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5