6-(2-methylphenyl)-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 403628
• 分子式: C23H18N4OS
• 平均质量: 398.48022
• 单一同位素质量: 398.12013222
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: Cc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H18N4OS/c1-15-5-2-3-7-18(15)20-13-27-21(14-29-23(27)26-20)22(28)25-12-16-8-9-19-17(11-16)6-4-10-24-19/h2-11,13-14H,12H2,1H3,(H,25,28)
• InChIKey: VYZLCGHVRJJFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylphenyl)-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methylphenyl)-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methylphenyl)-N-(6-quinolinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.980584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.178248
• LogD (pH = 7.4): 4.215694
• Log P: 4.216193
• 摩尔折射率: 125.7043 cm^3
• 极化性: 45.607925 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.17
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4