({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 405699
• 分子式: C16H19ClN4S
• 平均质量: 334.86686
• 单一同位素质量: 334.10189531
• SMILES: c1(n2c(nc1Cl)scc2)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C16H19ClN4S/c1-11-4-5-18-13(8-11)9-12(2)20(3)10-14-15(17)19-16-21(14)6-7-22-16/h4-8,12H,9-10H2,1-3H3
• InChIKey: RJWXHIINISPOGL-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)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4511704
• LogD (pH = 7.4): 3.0048523
• Log P: 3.2341523
• 摩尔折射率: 103.8916 cm^3
• 极化性: 35.042168 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.84
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5