N2-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-fluoro-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 531810
• Molecular Formular: C21H19ClFN5
• Molecular Mass: 395.8604632
• Monoisotopic Mass: 395.13130153
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(c(cn1)F)NC)Cl)c1ccccc1
• Canonical SMILES: CNc1nc(NCc2cc(Cl)cc3c2[nH]c(c3C)c2ccccc2)ncc1F
• InChI: InChI=1S/C21H19ClFN5/c1-12-16-9-15(22)8-14(10-25-21-26-11-17(23)20(24-2)28-21)19(16)27-18(12)13-6-4-3-5-7-13/h3-9,11,27H,10H2,1-2H3,(H2,24,25,26,28)
• InChIKey: HXMFNXVHPWLJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939589
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.709706
• LogD (pH = 7.4): 4.915716
• Log P: 4.9191647
• Molar Refractivity: 114.1446 cm^3
• Polarizability: 43.50731 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.41
• LOG S: -5.85
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5