5-fluoro-N4,N4-dimethyl-N2-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 525382
• Molecular Formular: C16H17FN6
• Molecular Mass: 312.3447832
• Monoisotopic Mass: 312.14987279
• SMILES: n1c(c(cnc1NCc1c(n[nH]c1)c1ccccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCc2c[nH]nc2c2ccccc2)ncc1F)C
• InChI: InChI=1S/C16H17FN6/c1-23(2)15-13(17)10-19-16(21-15)18-8-12-9-20-22-14(12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,20,22)(H,18,19,21)
• InChIKey: XAKZUHIIIHSSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9290152
• LogD (pH = 7.4): 3.1054027
• Log P: 3.1082358
• Molar Refractivity: 90.8848 cm^3
• Polarizability: 33.337612 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.22
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5