ethyl 2-[(5-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase编号: 570085
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12nc(cn1ccs2)C(NCc1cnc(nc1)N(CC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNC(c1cn2c(n1)scc2)C)C
• InChI: InChI=1S/C17H22N6O2S/c1-4-25-15(24)11-22(3)16-19-8-13(9-20-16)7-18-12(2)14-10-23-5-6-26-17(23)21-14/h5-6,8-10,12,18H,4,7,11H2,1-3H3
• InChIKey: UBQWFGGHGYCQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• 别名: ethyl [(5-{[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]methyl}pyrimidin-2-yl)(methyl)amino]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21120727
• LogD (pH = 7.4): 1.3212168
• Log P: 1.5703137
• 摩尔折射率: 111.9859 cm^3
• 极化性: 37.97723 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.4
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 9