N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 458480
• Molecular Formular: C19H24FN5
• Molecular Mass: 341.4257632
• Monoisotopic Mass: 341.20157401
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(c(cn1)F)N(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C19H24FN5/c1-6-16-12(3)14-8-11(2)7-13(17(14)23-16)9-21-19-22-10-15(20)18(24-19)25(4)5/h7-8,10,23H,6,9H2,1-5H3,(H,21,22,24)
• InChIKey: ZATOLILOEJGXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.439376
• LogD (pH = 7.4): 4.6158295
• Log P: 4.6186647
• Molar Refractivity: 103.2758 cm^3
• Polarizability: 37.91221 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.3
• LOG S: -5.36
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5