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

• ChemBase编号: 521005
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCCOCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCOCCC1)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)17-27-20(25-19-7-5-10-24-22(19)27)15-23(8-3-4-9-23)16-21(28)26-11-6-13-29-14-12-26/h5,7,10,18H,3-4,6,8-9,11-17H2,1-2H3
• InChIKey: LUUDBBWNZXJDBX-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-(1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-(1,4-oxazepan-4-yl)ethanone
• 别名: 3-isobutyl-2-({1-[2-(1,4-oxazepan-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): 2.763882
• LogD (pH = 7.4): 2.7641125
• Log P: 2.7641156
• 摩尔折射率: 113.3191 cm^3
• 极化性: 44.75868 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: 3.43
• LOG S: -5.7
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6