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

• ChemBase编号: 395986
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(nc2n(c1CNCc1nc3n(c1)c(ccc3)C)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cn3c(n1)cccc3C)cccc2)N1CCOCC1
• InChI: InChI=1S/C22H24N6O2/c1-16-5-4-7-19-24-17(15-28(16)19)13-23-14-18-21(22(29)26-9-11-30-12-10-26)25-20-6-2-3-8-27(18)20/h2-8,15,23H,9-14H2,1H3
• InChIKey: KTIBTXOSXFYQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.068779
• LogD (pH = 7.4): 0.32702094
• Log P: 0.49505162
• 摩尔折射率: 115.7547 cm^3
• 极化性: 42.984684 Å^3
• 极化表面积: 76.17 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.77
• 极化表面积: 76.17 Å^2
• 可自由旋转的化学键: 5