6-(3-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 755440
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCCC1N(CCC1)C
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C20H24N4O2S/c1-23-10-4-6-15(23)8-9-21-19(25)18-13-27-20-22-17(12-24(18)20)14-5-3-7-16(11-14)26-2/h3,5,7,11-13,15H,4,6,8-10H2,1-2H3,(H,21,25)
• InChIKey: VEIGWNVWSKULCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1211506
• LogD (pH = 7.4): 0.30612373
• Log P: 2.2071414
• 摩尔折射率: 118.6881 cm^3
• 极化性: 41.968777 Å^3
• 极化表面积: 58.87 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: 3.3
• LOG S: -4.82
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6