({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 758988
• 分子式: C16H19ClN4S
• 平均质量: 334.86686
• 单一同位素质量: 334.10189531
• SMILES: n1c2n(c(c1Cl)CN(Cc1ncccc1)CC(C)C)ccs2
• Canonical SMILES: CC(CN(Cc1c(Cl)nc2n1ccs2)Cc1ccccn1)C
• InChI: InChI=1S/C16H19ClN4S/c1-12(2)9-20(10-13-5-3-4-6-18-13)11-14-15(17)19-16-21(14)7-8-22-16/h3-8,12H,9-11H2,1-2H3
• InChIKey: RIUZVMQAHCPULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.567963
• LogD (pH = 7.4): 3.2872474
• Log P: 3.3114462
• 摩尔折射率: 103.4764 cm^3
• 极化性: 35.19226 Å^3
• 极化表面积: 33.43 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: 0
• Log P: 3.26
• LOG S: -2.12
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 6