5-fluoro-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine

• ChemBase ID: 421381
• Molecular Formular: C15H16FN5
• Molecular Mass: 285.3194432
• Monoisotopic Mass: 285.13897376
• SMILES: c1(c2c(F)cccc2ncn1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Nc1ncnc2c1c(F)ccc2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H16FN5/c1-9(6-11-7-10(2)20-21-11)19-15-14-12(16)4-3-5-13(14)17-8-18-15/h3-5,7-9H,6H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: XCBFHCKYIDXVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
• IUPAC Traditional name: 5-fluoro-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]quinazolin-4-amine
• Synonyms: 5-fluoro-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1858635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1403155
• LogD (pH = 7.4): 2.1908827
• Log P: 2.1915634
• Molar Refractivity: 81.5774 cm^3
• Polarizability: 30.446424 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -4.0
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4