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

• ChemBase编号: 593758
• 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)NCC)CCCC1)CC(C)C
• Canonical SMILES: CCNC(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2
• InChI: InChI=1S/C20H30N4O/c1-4-21-18(25)13-20(9-5-6-10-20)12-17-23-16-8-7-11-22-19(16)24(17)14-15(2)3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: RGHCYBTXDHXILM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.022491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0555556
• LogD (pH = 7.4): 3.0557852
• Log P: 3.055788
• 摩尔折射率: 99.2311 cm^3
• 极化性: 39.274246 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7