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

• ChemBase编号: 390981
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)NC2CCNCC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)NC1CCNCC1)C
• InChI: InChI=1S/C23H35N5O/c1-17(2)16-28-20(27-19-6-5-11-25-22(19)28)14-23(9-3-4-10-23)15-21(29)26-18-7-12-24-13-8-18/h5-6,11,17-18,24H,3-4,7-10,12-16H2,1-2H3,(H,26,29)
• InChIKey: DHACYBDTEJQECX-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-(piperidin-4-yl)acetamide
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-N-(piperidin-4-yl)acetamide
• 别名: 2-{1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}-N-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.885059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.877698
• LogD (pH = 7.4): -0.19316232
• Log P: 2.3427384
• 摩尔折射率: 114.6389 cm^3
• 极化性: 45.598347 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.67
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7