N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 443025
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCc1n(cnc1)CC
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCc1cncn1CC
• InChI: InChI=1S/C19H19N5O2S/c1-3-23-12-20-8-14(23)9-21-18(25)17-11-27-19-22-16(10-24(17)19)13-5-4-6-15(7-13)26-2/h4-8,10-12H,3,9H2,1-2H3,(H,21,25)
• InChIKey: NQXRUAHGFJMUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9759655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2917544
• LogD (pH = 7.4): 1.736632
• Log P: 1.7694609
• 摩尔折射率: 115.6826 cm^3
• 极化性: 40.137867 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.28
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6