2-(ethylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 655580
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C18H21N5OS/c1-3-20-18-21-13(2)16(25-18)17(24)22-15(11-23-10-9-19-12-23)14-7-5-4-6-8-14/h4-10,12,15H,3,11H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: GSBFWWRTHPGSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2-(imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6438277
• LogD (pH = 7.4): 2.108419
• Log P: 2.1751678
• Molar Refractivity: 100.2561 cm^3
• Polarizability: 37.223812 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.49
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7