[2-(cyclohex-1-en-1-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 549069
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2n(c1CNCCC1=CCCCC1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCC1=CCCCC1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-6-5-11-26-19(16-23-10-9-18-7-3-2-4-8-18)20(24-21(17)26)22(27)25-12-14-28-15-13-25/h5-7,11,23H,2-4,8-10,12-16H2,1H3
• InChIKey: DTLDFXDWIJTWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(1-cyclohexen-1-yl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6898365
• LogD (pH = 7.4): 0.8570386
• Log P: 2.2919817
• 摩尔折射率: 112.9504 cm^3
• 极化性: 42.347473 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6