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

• ChemBase编号: 445481
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nc2n(c1CNCC(N1CCOCC1)(C)C)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC(N1CCOCC1)(C)C)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-21(2,25-9-13-29-14-10-25)16-22-15-17-19(20(27)24-7-11-28-12-8-24)23-18-5-3-4-6-26(17)18/h3-6,22H,7-16H2,1-2H3
• InChIKey: QGEMUJGHXJAEOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8040519
• LogD (pH = 7.4): -1.1012669
• Log P: 0.20053744
• 摩尔折射率: 112.7868 cm^3
• 极化性: 43.058136 Å^3
• 极化表面积: 71.34 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.18
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6