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

• ChemBase编号: 596985
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(nc2n(c1CNCCc1c3c(ccc1)cccc3)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1cccc3c1cccc3)cccc2)N1CCOCC1
• InChI: InChI=1S/C25H26N4O2/c30-25(28-14-16-31-17-15-28)24-22(29-13-4-3-10-23(29)27-24)18-26-12-11-20-8-5-7-19-6-1-2-9-21(19)20/h1-10,13,26H,11-12,14-18H2
• InChIKey: CIJUTNMDDSVAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3135782
• LogD (pH = 7.4): 1.1861885
• Log P: 2.7058527
• 摩尔折射率: 122.454 cm^3
• 极化性: 47.54236 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.49
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6