N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 374895
• Molecular Formular: C22H22FN5
• Molecular Mass: 375.4419832
• Monoisotopic Mass: 375.18592395
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(N(C)C)ccn1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1nccc(n1)N(C)C
• InChI: InChI=1S/C22H22FN5/c1-14-18-12-15(13-25-22-24-11-10-20(27-22)28(2)3)4-9-19(18)26-21(14)16-5-7-17(23)8-6-16/h4-12,26H,13H2,1-3H3,(H,24,25,27)
• InChIKey: AYUNSHXBVZZSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6978698
• LogD (pH = 7.4): 4.77239
• Log P: 4.950386
• Molar Refractivity: 113.5746 cm^3
• Polarizability: 43.51205 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: 4.33
• LOG S: -5.63
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5