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

• ChemBase编号: 351694
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2CCC(C#N)CC2)CCCC1)CC(C)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)CC1(CCCC1)Cc1nc2c(n1CC(C)C)nccc2
• InChI: InChI=1S/C24H33N5O/c1-18(2)17-29-21(27-20-6-5-11-26-23(20)29)14-24(9-3-4-10-24)15-22(30)28-12-7-19(16-25)8-13-28/h5-6,11,18-19H,3-4,7-10,12-15,17H2,1-2H3
• InChIKey: YOAAGEBXHVIZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.053482
• LogD (pH = 7.4): 3.0537128
• Log P: 3.0537157
• 摩尔折射率: 116.7404 cm^3
• 极化性: 45.7508 Å^3
• 极化表面积: 74.81 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -6.21
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 6