{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 486486
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(nc2n(c1CNCc1c(n(nc1C)CC)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H34N6O/c1-5-30-19(4)20(18(3)27-30)15-25-16-21-23(24(31)28-11-8-6-7-9-12-28)26-22-14-17(2)10-13-29(21)22/h10,13-14,25H,5-9,11-12,15-16H2,1-4H3
• InChIKey: PJFFKJVGHCTBES-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}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42733583
• LogD (pH = 7.4): 2.1109684
• Log P: 2.5701709
• 摩尔折射率: 137.3517 cm^3
• 极化性: 46.94346 Å^3
• 极化表面积: 67.46 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: 1
• Log P: 1.87
• LOG S: -5.5
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5