N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 693279
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: n12c(C(=O)N(Cc3n(ccn3)C)CCO)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C)Cc1nccn1C
• InChI: InChI=1S/C20H21N5O2S/c1-14-3-5-15(6-4-14)16-11-25-17(13-28-20(25)22-16)19(27)24(9-10-26)12-18-21-7-8-23(18)2/h3-8,11,13,26H,9-10,12H2,1-2H3
• InChIKey: OODHFDCNNRWRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2203393
• LogD (pH = 7.4): 1.7528064
• Log P: 1.7704849
• Molar Refractivity: 120.1505 cm^3
• Polarizability: 41.843685 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -4.0
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 6