2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 549249
• Molecular Formular: C23H22FN5O
• Molecular Mass: 403.4520832
• Monoisotopic Mass: 403.18083857
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cnc(nc1)NCC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN5O/c1-3-25-23-27-12-17(13-28-23)22(30)26-11-15-4-9-20-19(10-15)14(2)21(29-20)16-5-7-18(24)8-6-16/h4-10,12-13,29H,3,11H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: JGBKYDSJHAHSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674232
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6789193
• LogD (pH = 7.4): 3.6790075
• Log P: 3.679009
• Molar Refractivity: 117.5562 cm^3
• Polarizability: 45.18395 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.7
• LOG S: -5.3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6