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

• ChemBase编号: 324413
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(c(c2c1cccc2)CNC(c1nc2n(c1)ccs2)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H21N5OS/c1-12(16-10-23-7-8-26-19(23)22-16)21-9-15-13(2)24(11-18(20)25)17-6-4-3-5-14(15)17/h3-8,10,12,21H,9,11H2,1-2H3,(H2,20,25)
• InChIKey: IRAWPUMAOMBMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.044638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6819773
• LogD (pH = 7.4): 1.0459055
• Log P: 1.919349
• 摩尔折射率: 114.3844 cm^3
• 极化性: 40.46062 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: 1.35
• LOG S: -4.15
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 6