6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-9H-purine

• ChemBase编号: 520201
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(noc(c1)CCC)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H19N7O2/c1-2-3-11-8-12(21-25-11)16(24)23-6-4-22(5-7-23)15-13-14(18-9-17-13)19-10-20-15/h8-10H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: RUYKFOADWOUBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-9H-purine
• IUPAC传统名: 6-[4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-9H-purine
• 别名: 6-{4-[(5-propyl-3-isoxazolyl)carbonyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.839063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1426687
• LogD (pH = 7.4): 1.2464732
• Log P: 1.2511935
• 摩尔折射率: 92.664 cm^3
• 极化性: 33.916916 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.1
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 4