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

• ChemBase编号: 839351
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N(CCO)C)CCCC1)CC(C)C
• Canonical SMILES: OCCN(C(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)15-25-18(23-17-7-6-10-22-20(17)25)13-21(8-4-5-9-21)14-19(27)24(3)11-12-26/h6-7,10,16,26H,4-5,8-9,11-15H2,1-3H3
• InChIKey: XYPPVABLBGNRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)acetamide
• 别名: N-(2-hydroxyethyl)-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: 15.57485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2323215
• LogD (pH = 7.4): 2.2325513
• Log P: 2.2325542
• 摩尔折射率: 105.6715 cm^3
• 极化性: 41.731144 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8