{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 512120
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc2n(c1CNCCn1nccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCn1cccn1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C20H26N6O/c1-16-7-5-13-26-17(15-21-9-14-25-12-6-8-22-25)18(23-19(16)26)20(27)24-10-3-2-4-11-24/h5-8,12-13,21H,2-4,9-11,14-15H2,1H3
• InChIKey: LPHSUKLKLGWONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95410186
• LogD (pH = 7.4): 0.7810541
• Log P: 1.5151106
• 摩尔折射率: 117.7373 cm^3
• 极化性: 39.743134 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: 1.42
• LOG S: -3.94
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6