5-fluoro-N4,N4-dimethyl-N2-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 722840
• Molecular Formular: C18H19FN6
• Molecular Mass: 338.3820632
• Monoisotopic Mass: 338.16552286
• SMILES: n1c(c(cnc1NCCc1nc(c2ccccc2)ccn1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2nccc(n2)c2ccccc2)ncc1F)C
• InChI: InChI=1S/C18H19FN6/c1-25(2)17-14(19)12-22-18(24-17)21-11-9-16-20-10-8-15(23-16)13-6-4-3-5-7-13/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,24)
• InChIKey: DTIVCHVTBHWTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N4,N4-dimethyl-N2-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-fluoro-N4,N4-dimethyl-N2-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.054476
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4667222
• LogD (pH = 7.4): 3.6564758
• Log P: 3.659588
• Molar Refractivity: 98.0718 cm^3
• Polarizability: 36.508053 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.99
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6