N-[2-(1H-imidazol-4-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase编号: 218659
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12c(N3CC(C(=O)NCCc4nc[nH]c4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1nc[nH]2)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H20N8O/c25-16(18-4-3-12-6-17-8-19-12)11-2-1-5-24(7-11)15-13-14(21-9-20-13)22-10-23-15/h6,8-11H,1-5,7H2,(H,17,19)(H,18,25)(H,20,21,22,23)
• InChIKey: CFRSVKLOZQPXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

登记号

• PubChem SID: 164274569
• PubChem CID: 16408612

理论计算性质

• Acid pKa: 9.905109
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.928062
• LogD (pH = 7.4): -0.1371399
• Log P: -0.02380364
• 摩尔折射率: 93.0189 cm^3
• 极化性: 34.991844 Å^3
• 极化表面积: 115.48 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

• 分类: Derivatives & analogs of Natural Compounds