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

• ChemBase ID: 726111
• Molecular Formular: C20H28FN5
• Molecular Mass: 357.4682232
• Monoisotopic Mass: 357.23287414
• SMILES: n1c(c(cnc1NCCC1CCN(Cc2ccccc2)CC1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCC2CCN(CC2)Cc2ccccc2)ncc1F)C
• InChI: InChI=1S/C20H28FN5/c1-25(2)19-18(21)14-23-20(24-19)22-11-8-16-9-12-26(13-10-16)15-17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: HYTJVJWNBGGPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08388064
• LogD (pH = 7.4): 1.66271
• Log P: 3.6249979
• Molar Refractivity: 107.3803 cm^3
• Polarizability: 39.272694 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.21
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7