{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 547355
• 分子式: C23H31ClN6O
• 平均质量: 442.98484
• 单一同位素质量: 442.22478732
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1n(ccn1)CC)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C23H31ClN6O/c1-3-28-14-11-25-21(28)17-27(2)16-19-22(26-20-10-9-18(24)15-30(19)20)23(31)29-12-7-5-4-6-8-13-29/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3
• InChIKey: WGJNTUUQLYXKOS-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}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2087927
• LogD (pH = 7.4): 2.8831897
• Log P: 2.907992
• 摩尔折射率: 125.5449 cm^3
• 极化性: 47.23054 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.28
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5