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

• ChemBase编号: 396586
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(nc2n(c1CNCc1[nH]c3c(c1)cc(cc3)F)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H22FN5O2/c23-16-4-5-18-15(11-16)12-17(25-18)13-24-14-19-21(22(29)27-7-9-30-10-8-27)26-20-3-1-2-6-28(19)20/h1-6,11-12,24-25H,7-10,13-14H2
• InChIKey: OSKJFSJJHICPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.738449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58036906
• LogD (pH = 7.4): 1.1102405
• Log P: 1.5891799
• 摩尔折射率: 112.4292 cm^3
• 极化性: 43.111694 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -4.34
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5