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

• ChemBase编号: 403728
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N(C)C)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)14-24-17(22-16-8-7-11-21-19(16)24)12-20(9-5-6-10-20)13-18(25)23(3)4/h7-8,11,15H,5-6,9-10,12-14H2,1-4H3
• InChIKey: HMIYRXXVKGAQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• 别名: 2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9224236
• LogD (pH = 7.4): 2.9226532
• Log P: 2.922656
• 摩尔折射率: 99.3792 cm^3
• 极化性: 39.274246 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6