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

• ChemBase编号: 632265
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)N(Cc3n(ccn3)C)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H21N5OS/c1-4-14-5-7-15(8-6-14)16-11-25-17(13-27-20(25)22-16)19(26)24(3)12-18-21-9-10-23(18)2/h5-11,13H,4,12H2,1-3H3
• InChIKey: NUMNNZKVODEYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3548388
• LogD (pH = 7.4): 2.8874652
• Log P: 2.9051557
• 摩尔折射率: 118.4592 cm^3
• 极化性: 41.215668 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -5.39
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4