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

• ChemBase编号: 788833
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCOCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)16-26-19(24-18-6-5-9-23-21(18)26)14-22(7-3-4-8-22)15-20(27)25-10-12-28-13-11-25/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3
• InChIKey: HYVRLDQQMSCYBE-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-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(morpholin-4-yl)ethanone
• 别名: 3-isobutyl-2-{[1-(2-morpholin-4-yl-2-oxoethyl)cyclopentyl]methyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7039227
• LogD (pH = 7.4): 2.7041528
• Log P: 2.7041557
• 摩尔折射率: 108.4537 cm^3
• 极化性: 42.91695 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.29
• LOG S: -5.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6