1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 531807
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(CC(=O)N3CCC(c4n(ccn4)CC)CC3)cn1ccs2
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H21N5OS/c1-2-20-8-5-18-16(20)13-3-6-21(7-4-13)15(23)11-14-12-22-9-10-24-17(22)19-14/h5,8-10,12-13H,2-4,6-7,11H2,1H3
• InChIKey: LQPLXHMDPOJJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 6-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61601514
• LogD (pH = 7.4): 1.2810663
• Log P: 1.3120397
• 摩尔折射率: 104.9006 cm^3
• 极化性: 35.37965 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.57
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4