{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine

• ChemBase编号: 578878
• 分子式: C24H30ClN5O
• 平均质量: 439.9809
• 单一同位素质量: 439.21388829
• SMILES: c1(nc2n(c1CNCc1ncc(cc1)CC)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: CCc1ccc(nc1)CNCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H30ClN5O/c1-2-18-8-10-20(27-14-18)15-26-16-21-23(28-22-11-9-19(25)17-30(21)22)24(31)29-12-6-4-3-5-7-13-29/h8-11,14,17,26H,2-7,12-13,15-16H2,1H3
• InChIKey: PKETWEHRKUTWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(5-ethylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-[(5-ethyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.393198
• LogD (pH = 7.4): 3.6901865
• Log P: 3.811553
• 摩尔折射率: 125.2862 cm^3
• 极化性: 47.668797 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.48
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5