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

• ChemBase编号: 584993
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NC)CCCC1)CC(C)C
• Canonical SMILES: CNC(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2
• InChI: InChI=1S/C19H28N4O/c1-14(2)13-23-16(22-15-7-6-10-21-18(15)23)11-19(8-4-5-9-19)12-17(24)20-3/h6-7,10,14H,4-5,8-9,11-13H2,1-3H3,(H,20,24)
• InChIKey: FWNNWGZHEHIGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.09917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6987476
• LogD (pH = 7.4): 2.6989772
• Log P: 2.69898
• 摩尔折射率: 94.4825 cm^3
• 极化性: 37.430885 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.56
• LOG S: -4.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6