N2-[3-(3,4-dimethoxyphenyl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 483402
• Molecular Formular: C17H23FN4O2
• Molecular Mass: 334.3885232
• Monoisotopic Mass: 334.18050422
• SMILES: n1c(c(cnc1NCCCc1cc(c(cc1)OC)OC)F)N(C)C
• Canonical SMILES: COc1cc(CCCNc2ncc(c(n2)N(C)C)F)ccc1OC
• InChI: InChI=1S/C17H23FN4O2/c1-22(2)16-13(18)11-20-17(21-16)19-9-5-6-12-7-8-14(23-3)15(10-12)24-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,19,20,21)
• InChIKey: VEYXUJLANYZXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.413433
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9935813
• LogD (pH = 7.4): 3.1857088
• Log P: 3.1888633
• Molar Refractivity: 94.7156 cm^3
• Polarizability: 34.27162 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.32
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 8