2-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 418679
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1c(n(c2c1cccc2)CC(=O)N)C
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C20H23N5OS/c1-12-14(3)27-20-23-15(10-25(12)20)8-22-9-17-13(2)24(11-19(21)26)18-7-5-4-6-16(17)18/h4-7,10,22H,8-9,11H2,1-3H3,(H2,21,26)
• InChIKey: RZGSQIDSRLEHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)amino]methyl}-2-methylindol-1-yl)acetamide
• 别名: 2-[3-({[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.994456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34273288
• LogD (pH = 7.4): 1.3910362
• Log P: 2.1960068
• 摩尔折射率: 120.0965 cm^3
• 极化性: 42.139313 Å^3
• 极化表面积: 77.35 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.79
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 6