{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(2,4-difluorophenyl)methyl]amine

• ChemBase编号: 334898
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: c1(nc2n(c1CNCc1c(cc(cc1)F)F)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1ccc(cc1F)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H26F2N4O/c1-16-8-11-29-20(15-26-14-17-6-7-18(24)13-19(17)25)22(27-21(29)12-16)23(30)28-9-4-2-3-5-10-28/h6-8,11-13,26H,2-5,9-10,14-15H2,1H3
• InChIKey: FGTFXRSLMYDUJT-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}[(2,4-difluorophenyl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(2,4-difluorophenyl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(2,4-difluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9801561
• LogD (pH = 7.4): 3.5009089
• Log P: 3.7399752
• 摩尔折射率: 114.3913 cm^3
• 极化性: 42.34869 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.38
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5