N-[1-(1H-indol-3-yl)propan-2-yl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase编号: 218289
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c12c(N3CC(C(=O)NC(Cc4c[nH]c5c4cccc5)C)CCC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C22H25N7O/c1-14(9-16-10-23-18-7-3-2-6-17(16)18)28-22(30)15-5-4-8-29(11-15)21-19-20(25-12-24-19)26-13-27-21/h2-3,6-7,10,12-15,23H,4-5,8-9,11H2,1H3,(H,28,30)(H,24,25,26,27)
• InChIKey: RQITUIITBXXSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-3-yl)propan-2-yl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(1H-indol-3-yl)propan-2-yl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

登记号

• PubChem SID: 164274199
• PubChem CID: 16408262

理论计算性质

• Acid pKa: 9.840128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4691353
• LogD (pH = 7.4): 2.5753803
• Log P: 2.58018
• 摩尔折射率: 116.1472 cm^3
• 极化性: 45.19035 Å^3
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds