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

• ChemBase ID: 688045
• Molecular Formular: C22H22FN5
• Molecular Mass: 375.4419832
• Monoisotopic Mass: 375.18592395
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(c(cn1)F)NC)C)c1ccccc1
• Canonical SMILES: CNc1nc(NCc2cc(C)cc3c2[nH]c(c3C)c2ccccc2)ncc1F
• InChI: InChI=1S/C22H22FN5/c1-13-9-16(11-25-22-26-12-18(23)21(24-3)28-22)20-17(10-13)14(2)19(27-20)15-7-5-4-6-8-15/h4-10,12,27H,11H2,1-3H3,(H2,24,25,26,28)
• InChIKey: DENOLJSKOHJUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.61908
• LogD (pH = 7.4): 4.825093
• Log P: 4.8285418
• Molar Refractivity: 114.381 cm^3
• Polarizability: 43.438103 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: 4.09
• LOG S: -5.43
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5