2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 466473
• Molecular Formular: C17H18F2N4OS
• Molecular Mass: 364.4128264
• Monoisotopic Mass: 364.11693866
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F)N
• InChI: InChI=1S/C17H18F2N4OS/c1-3-13-15(25-17(20)23-13)16(24)21-5-4-10-8(2)22-14-11(10)6-9(18)7-12(14)19/h6-7,22H,3-5H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: SVHWDSVZPZCIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-4-ethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2148485
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1207678
• LogD (pH = 7.4): 3.1228592
• Log P: 3.122886
• Molar Refractivity: 94.4543 cm^3
• Polarizability: 35.330845 Å^3
• Polar Surface Area: 83.8 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: 2.64
• LOG S: -4.11
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5