{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 722639
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: c1(nc2n(c1CNCc1cn(nc1)c1c(C)cccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cnn(c1)c1ccccc1C)cccc2)N1CCOCC1
• InChI: InChI=1S/C24H26N6O2/c1-18-6-2-3-7-20(18)30-17-19(15-26-30)14-25-16-21-23(24(31)28-10-12-32-13-11-28)27-22-8-4-5-9-29(21)22/h2-9,15,17,25H,10-14,16H2,1H3
• InChIKey: OTRZUROOGXQYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[1-(2-methylphenyl)pyrazol-4-yl]methyl}({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02485665
• LogD (pH = 7.4): 1.6604348
• Log P: 2.0269547
• 摩尔折射率: 124.6517 cm^3
• 极化性: 47.094032 Å^3
• 极化表面积: 76.69 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.82
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6