[2-methyl-2-(morpholin-4-yl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 606277
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(nc2n(c1CNCC(N1CCOCC1)(C)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC(N1CCOCC1)(C)C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-18-8-7-11-28-19(16-24-17-23(2,3)27-12-14-30-15-13-27)20(25-21(18)28)22(29)26-9-5-4-6-10-26/h7-8,11,24H,4-6,9-10,12-17H2,1-3H3
• InChIKey: HSIRQDIJWDQRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-2-(morpholin-4-yl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-methyl-2-(morpholin-4-yl)propyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-methyl-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2263325
• LogD (pH = 7.4): 0.4723332
• Log P: 1.7828255
• 摩尔折射率: 120.8955 cm^3
• 极化性: 45.957874 Å^3
• 极化表面积: 62.11 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: 2.15
• LOG S: -2.5
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6