N2-[1-(cyclohex-1-en-1-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 542149
• Molecular Formular: C14H21FN4
• Molecular Mass: 264.3417432
• Monoisotopic Mass: 264.17502491
• SMILES: n1c(c(cnc1NC(C1=CCCCC1)C)F)N(C)C
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H21FN4/c1-10(11-7-5-4-6-8-11)17-14-16-9-12(15)13(18-14)19(2)3/h7,9-10H,4-6,8H2,1-3H3,(H,16,17,18)
• InChIKey: BSGBBVHGVKOKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(cyclohex-1-en-1-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(cyclohex-1-en-1-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(1-cyclohex-1-en-1-ylethyl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0781705
• LogD (pH = 7.4): 3.2470503
• Log P: 3.2497354
• Molar Refractivity: 78.7574 cm^3
• Polarizability: 27.928047 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -4.46
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4