N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 644501
• 分子式: C22H19N5O2S
• 平均质量: 417.48356
• 单一同位素质量: 417.12594587
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H19N5O2S/c1-29-19-7-3-2-6-16(19)17-13-27-18(14-30-22(27)25-17)21(28)23-10-9-15-12-26-11-5-4-8-20(26)24-15/h2-8,11-14H,9-10H2,1H3,(H,23,28)
• InChIKey: SHHKVBBWKUJNBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7625034
• LogD (pH = 7.4): 2.465773
• Log P: 2.492234
• 摩尔折射率: 127.2606 cm^3
• 极化性: 44.518456 Å^3
• 极化表面积: 72.93 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: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.71
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5