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

• ChemBase编号: 576415
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NCc2ncncc2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NCc1ccncn1)C
• InChI: InChI=1S/C23H30N6O/c1-17(2)15-29-20(28-19-6-5-10-25-22(19)29)12-23(8-3-4-9-23)13-21(30)26-14-18-7-11-24-16-27-18/h5-7,10-11,16-17H,3-4,8-9,12-15H2,1-2H3,(H,26,30)
• InChIKey: JJXDYMXQHSIESG-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-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.271365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5811594
• LogD (pH = 7.4): 2.5814116
• Log P: 2.5814147
• 摩尔折射率: 115.2372 cm^3
• 极化性: 45.231438 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.2
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8