2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 484813
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCNCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCNCC1)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)16-27-19(25-18-6-5-9-24-21(18)27)14-22(7-3-4-8-22)15-20(28)26-12-10-23-11-13-26/h5-6,9,17,23H,3-4,7-8,10-16H2,1-2H3
• InChIKey: LIFQUXPASKIMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(piperazin-1-yl)ethanone
• 别名: 3-isobutyl-2-{[1-(2-oxo-2-piperazin-1-ylethyl)cyclopentyl]methyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11160057
• LogD (pH = 7.4): 1.8258836
• Log P: 2.3867278
• 摩尔折射率: 110.1346 cm^3
• 极化性: 43.754982 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6