N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 721803
• Molecular Formular: C18H17FN6
• Molecular Mass: 336.3661832
• Monoisotopic Mass: 336.14987279
• SMILES: n1c2c([nH]c1CCCNc1nc(nc3c1cccn3)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H17FN6/c1-11-22-17-13(4-2-8-20-17)18(23-11)21-9-3-5-16-24-14-7-6-12(19)10-15(14)25-16/h2,4,6-8,10H,3,5,9H2,1H3,(H,24,25)(H,20,21,22,23)
• InChIKey: FFURGPRFKFZPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.411468
• LogD (pH = 7.4): 3.0855765
• Log P: 3.110201
• Molar Refractivity: 95.869 cm^3
• Polarizability: 36.388363 Å^3
• Polar Surface Area: 79.38 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: 2.08
• LOG S: -5.67
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5