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

• ChemBase编号: 484751
• 分子式: C23H31ClN6O
• 平均质量: 442.98484
• 单一同位素质量: 442.22478732
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccnc1C)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C23H31ClN6O/c1-18-26-11-15-28(18)14-7-10-25-16-20-22(27-21-9-8-19(24)17-30(20)21)23(31)29-12-5-3-2-4-6-13-29/h8-9,11,15,17,25H,2-7,10,12-14,16H2,1H3
• InChIKey: LUYTVNZUKNVGRH-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}[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[3-(2-methylimidazol-1-yl)propyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.578408
• LogD (pH = 7.4): 0.79288393
• Log P: 2.3552415
• 摩尔折射率: 124.9571 cm^3
• 极化性: 47.15677 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.22
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7