2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(oxan-4-yl)acetamide

• ChemBase编号: 640733
• 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)NC2CCOCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NC1CCOCC1)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)16-27-20(26-19-6-5-11-24-22(19)27)14-23(9-3-4-10-23)15-21(28)25-18-7-12-29-13-8-18/h5-6,11,17-18H,3-4,7-10,12-16H2,1-2H3,(H,25,28)
• InChIKey: HUQMYSXYYLLLND-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)-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(oxan-4-yl)acetamide
• 别名: 2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.790127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.659933
• LogD (pH = 7.4): 2.6601632
• Log P: 2.6601663
• 摩尔折射率: 112.958 cm^3
• 极化性: 44.75868 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.88
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7