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

• ChemBase编号: 423447
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc2n(c1CNCCCOc1cnccc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCOc1cccnc1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C22H27N5O3/c1-17-5-3-9-27-19(16-24-8-4-12-30-18-6-2-7-23-15-18)20(25-21(17)27)22(28)26-10-13-29-14-11-26/h2-3,5-7,9,15,24H,4,8,10-14,16H2,1H3
• InChIKey: KJULXTJWVNADHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.171767
• LogD (pH = 7.4): -0.42843312
• Log P: 0.703
• 摩尔折射率: 114.9381 cm^3
• 极化性: 43.497276 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 8