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

• ChemBase编号: 378653
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(nc2n(c1CNCCc1nc3n(c1)cccc3)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1nc3n(c1)cccc3)cccc2C)N1CCOCC1
• InChI: InChI=1S/C23H26N6O2/c1-17-5-4-10-29-19(21(26-22(17)29)23(30)27-11-13-31-14-12-27)15-24-8-7-18-16-28-9-3-2-6-20(28)25-18/h2-6,9-10,16,24H,7-8,11-15H2,1H3
• InChIKey: RAECTRVWLBSONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{imidazo[1,2-a]pyridin-2-yl}ethyl)({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: (2-{imidazo[1,2-a]pyridin-2-yl}ethyl)({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (2-imidazo[1,2-a]pyridin-2-ylethyl){[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3150017
• LogD (pH = 7.4): -0.22082609
• Log P: 1.0459244
• 摩尔折射率: 120.3456 cm^3
• 极化性: 44.750484 Å^3
• 极化表面积: 76.17 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: 0.98
• LOG S: -4.08
• 极化表面积: 76.17 Å^2
• 可自由旋转的化学键: 6