{2-[({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(2-methylphenyl)methyl]amino]ethyl}dimethylamine

• ChemBase编号: 752678
• 分子式: C18H23ClN4S
• 平均质量: 362.92002
• 单一同位素质量: 362.13319544
• SMILES: n1c2n(c(c1Cl)CN(Cc1c(C)cccc1)CCN(C)C)ccs2
• Canonical SMILES: CN(CCN(Cc1c(Cl)nc2n1ccs2)Cc1ccccc1C)C
• InChI: InChI=1S/C18H23ClN4S/c1-14-6-4-5-7-15(14)12-22(9-8-21(2)3)13-16-17(19)20-18-23(16)10-11-24-18/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: QVPGFHFSCGYYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(2-methylphenyl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(2-methylphenyl)methyl]amino]ethyl}dimethylamine
• 别名: N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47900096
• LogD (pH = 7.4): 2.020822
• Log P: 3.7354095
• 摩尔折射率: 115.4716 cm^3
• 极化性: 39.373344 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.38
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 7