{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(pyridin-3-ylmethyl)amine

• ChemBase编号: 503181
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc2n(c1CNCc1cnccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H27N5O/c1-17-8-12-27-19(16-24-15-18-7-6-9-23-14-18)21(25-20(27)13-17)22(28)26-10-4-2-3-5-11-26/h6-9,12-14,24H,2-5,10-11,15-16H2,1H3
• InChIKey: LRODAKPCFNNVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07932847
• LogD (pH = 7.4): 1.7677267
• Log P: 2.236899
• 摩尔折射率: 111.8016 cm^3
• 极化性: 42.110596 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.13
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5