N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 512420
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H16N4OS/c1-11-4-3-5-12-8-14(20(2)15(11)12)16(22)18-9-13-10-21-6-7-23-17(21)19-13/h3-8,10H,9H2,1-2H3,(H,18,22)
• InChIKey: IOLMGVYAMZPDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,7-dimethylindole-2-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.879389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.41939
• LogD (pH = 7.4): 2.4292455
• Log P: 2.4293728
• 摩尔折射率: 102.4798 cm^3
• 极化性: 34.96605 Å^3
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.6
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3