1-(5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase编号: 782679
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ncccc2)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ccccn1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H30N6OS/c30-22(28-10-6-2-1-3-7-11-28)21-19(29-16-17-31-23(29)25-21)18-26-12-14-27(15-13-26)20-8-4-5-9-24-20/h4-5,8-9,16-17H,1-3,6-7,10-15,18H2
• InChIKey: XWVBINJFJIZBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC传统名: 1-(5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• 别名: 6-(1-azocanylcarbonyl)-5-{[4-(2-pyridinyl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0982428
• LogD (pH = 7.4): 3.1593926
• Log P: 3.1930196
• 摩尔折射率: 136.4816 cm^3
• 极化性: 46.823826 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.91
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 4