N2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 863652
• Molecular Formular: C14H21FN6
• Molecular Mass: 292.3551432
• Monoisotopic Mass: 292.18117292
• SMILES: n1c(c(cnc1NCCCc1c([nH]nc1C)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2c(C)n[nH]c2C)ncc1F)C
• InChI: InChI=1S/C14H21FN6/c1-9-11(10(2)20-19-9)6-5-7-16-14-17-8-12(15)13(18-14)21(3)4/h8H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: BXPDHEZMWJZDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.110836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9402862
• LogD (pH = 7.4): 2.1361194
• Log P: 2.1393213
• Molar Refractivity: 85.2178 cm^3
• Polarizability: 29.579155 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.6
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6