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

• ChemBase编号: 403153
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(nc2n(c1CNCCc1cc(F)ccc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H25FN4O2/c1-16-4-3-9-27-19(15-24-8-7-17-5-2-6-18(23)14-17)20(25-21(16)27)22(28)26-10-12-29-13-11-26/h2-6,9,14,24H,7-8,10-13,15H2,1H3
• InChIKey: CYTBLRWTMBBJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-fluorophenyl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(3-fluorophenyl)ethyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(3-fluorophenyl)-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): -0.57677877
• LogD (pH = 7.4): 1.0029393
• Log P: 2.3724992
• 摩尔折射率: 111.2614 cm^3
• 极化性: 41.456863 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: 2.29
• LOG S: -4.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6