5-fluoro-N-(pyrimidin-4-ylmethyl)quinazolin-4-amine

• ChemBase ID: 702162
• Molecular Formular: C13H10FN5
• Molecular Mass: 255.2504032
• Monoisotopic Mass: 255.09202357
• SMILES: c12c(ncnc2cccc1F)NCc1ncncc1
• Canonical SMILES: Fc1cccc2c1c(ncn2)NCc1ccncn1
• InChI: InChI=1S/C13H10FN5/c14-10-2-1-3-11-12(10)13(19-8-18-11)16-6-9-4-5-15-7-17-9/h1-5,7-8H,6H2,(H,16,18,19)
• InChIKey: FSULTPLQMRSKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-(pyrimidin-4-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 5-fluoro-N-(pyrimidin-4-ylmethyl)quinazolin-4-amine
• Synonyms: 5-fluoro-N-(pyrimidin-4-ylmethyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.047892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4718568
• LogD (pH = 7.4): 1.5168293
• Log P: 1.5174348
• Molar Refractivity: 70.2789 cm^3
• Polarizability: 26.484236 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.18
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3