{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 587289
• 分子式: C24H27N7O2
• 平均质量: 445.51688
• 单一同位素质量: 445.22262314
• SMILES: c1(nc2n(c1CNCCc1nc(no1)c1cnccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1onc(n1)c1cccnc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C24H27N7O2/c1-17-7-6-14-31-19(21(28-23(17)31)24(32)30-12-3-2-4-13-30)16-26-11-9-20-27-22(29-33-20)18-8-5-10-25-15-18/h5-8,10,14-15,26H,2-4,9,11-13,16H2,1H3
• InChIKey: WGOOIPZSWDAYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31734666
• LogD (pH = 7.4): 1.4435322
• Log P: 2.2972367
• 摩尔折射率: 137.2542 cm^3
• 极化性: 47.435684 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.61
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7