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

• ChemBase编号: 643583
• 分子式: C17H20ClN5S
• 平均质量: 361.8922
• 单一同位素质量: 361.11279435
• SMILES: n1c2n(c(c1Cl)CN1CCN(Cc3ncccc3C)CC1)ccs2
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C17H20ClN5S/c1-13-3-2-4-19-14(13)11-21-5-7-22(8-6-21)12-15-16(18)20-17-23(15)9-10-24-17/h2-4,9-10H,5-8,11-12H2,1H3
• InChIKey: JLZRAICMWFAXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 6-chloro-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1661547
• LogD (pH = 7.4): 2.34241
• Log P: 2.427684
• 摩尔折射率: 110.8235 cm^3
• 极化性: 37.760807 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.33
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4