5-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-amine

• ChemBase ID: 764101
• Molecular Formular: C9H10FN5
• Molecular Mass: 207.2076032
• Monoisotopic Mass: 207.09202357
• SMILES: c1(c2nc(c(cn2)F)NC)cn(nc1)C
• Canonical SMILES: CNc1nc(ncc1F)c1cnn(c1)C
• InChI: InChI=1S/C9H10FN5/c1-11-9-7(10)4-12-8(14-9)6-3-13-15(2)5-6/h3-5H,1-2H3,(H,11,12,14)
• InChIKey: HMIONMRFSGKPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-amine
• Synonyms: 5-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.310026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0686586
• LogD (pH = 7.4): 1.0707213
• Log P: 1.0707476
• Molar Refractivity: 77.7605 cm^3
• Polarizability: 20.079588 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -1.65
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2