6-(2-aminoethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 861576
• Molecular Formular: C17H20FN5
• Molecular Mass: 313.3726032
• Monoisotopic Mass: 313.17027389
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H20FN5/c1-11-20-14(5-6-19)9-17(21-11)23(2)10-15-8-12-7-13(18)3-4-16(12)22-15/h3-4,7-9,22H,5-6,10,19H2,1-2H3
• InChIKey: VJGVZMVYAVBZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6099514
• LogD (pH = 7.4): 0.5937111
• Log P: 2.733155
• Molar Refractivity: 90.5324 cm^3
• Polarizability: 34.6943 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -2.24
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5