6-(3-methoxyphenyl)-N-[(3-methylpyridin-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 859908
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCc1c(cncc1)C
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCc1ccncc1C
• InChI: InChI=1S/C20H18N4O2S/c1-13-9-21-7-6-15(13)10-22-19(25)18-12-27-20-23-17(11-24(18)20)14-4-3-5-16(8-14)26-2/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: HWVJGOOGLGUIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4058568
• LogD (pH = 7.4): 2.677814
• Log P: 2.6831946
• 摩尔折射率: 116.0893 cm^3
• 极化性: 40.5787 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.7
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5