({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(2-chloropyridin-3-yl)methyl]methylamine

• ChemBase编号: 787750
• 分子式: C13H12Cl2N4S
• 平均质量: 327.23218
• 单一同位素质量: 326.01597276
• SMILES: n1c2n(c(c1Cl)CN(Cc1c(nccc1)Cl)C)ccs2
• Canonical SMILES: CN(Cc1c(Cl)nc2n1ccs2)Cc1cccnc1Cl
• InChI: InChI=1S/C13H12Cl2N4S/c1-18(7-9-3-2-4-16-11(9)14)8-10-12(15)17-13-19(10)5-6-20-13/h2-6H,7-8H2,1H3
• InChIKey: QZWUJKOKVWQRQQ-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-chloropyridin-3-yl)methyl]methylamine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(2-chloropyridin-3-yl)methyl]methylamine
• 别名: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2-chloropyridin-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5784
• LogD (pH = 7.4): 2.8060596
• Log P: 2.8098931
• 摩尔折射率: 96.1205 cm^3
• 极化性: 31.658766 Å^3
• 极化表面积: 33.43 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: 3.72
• LOG S: -3.75
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4