{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine

• ChemBase编号: 444030
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(nc2n(c1CNCc1nc3n(c1)c(ccc3)C)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cn3c(n1)cccc3C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H28N6OS/c1-17-8-7-9-20-25-18(16-29(17)20)14-24-15-19-21(26-23-28(19)12-13-31-23)22(30)27-10-5-3-2-4-6-11-27/h7-9,12-13,16,24H,2-6,10-11,14-15H2,1H3
• InChIKey: LJNLZZRVJJSRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0798923
• LogD (pH = 7.4): 2.3649182
• Log P: 2.4867568
• 摩尔折射率: 135.6002 cm^3
• 极化性: 46.503883 Å^3
• 极化表面积: 66.94 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.08
• 极化表面积: 66.94 Å^2
• 可自由旋转的化学键: 5