{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 361482
• 分子式: C23H29ClN6O
• 平均质量: 440.96896
• 单一同位素质量: 440.20913726
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C(c1ncncc1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H29ClN6O/c1-17(19-10-11-25-16-26-19)28(2)15-20-22(27-21-9-8-18(24)14-30(20)21)23(31)29-12-6-4-3-5-7-13-29/h8-11,14,16-17H,3-7,12-13,15H2,1-2H3
• InChIKey: HGCFZFWCUHTDNS-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}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4727912
• LogD (pH = 7.4): 3.082199
• Log P: 3.0995371
• 摩尔折射率: 124.2538 cm^3
• 极化性: 46.864487 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 2.5
• LOG S: -2.87
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5