6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-9H-purine

• ChemBase编号: 217624
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: N1(c2c3c([nH]cn3)ncn2)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: CC1(C)CC2CC(C1)(C)CN2c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H21N5/c1-14(2)4-10-5-15(3,6-14)7-20(10)13-11-12(17-8-16-11)18-9-19-13/h8-10H,4-7H2,1-3H3,(H,16,17,18,19)
• InChIKey: JWPIQIKLBJGZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-9H-purine
• IUPAC传统名: 6-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}-9H-purine

登记号

• PubChem SID: 164273534
• PubChem CID: 16407622

理论计算性质

• Acid pKa: 9.83688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.510554
• LogD (pH = 7.4): 2.6124957
• Log P: 2.617166
• 摩尔折射率: 78.9025 cm^3
• 极化性: 30.295288 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 1
• 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