6-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 637011
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(N3CCN(CC4CC(OCC4)(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H26N6O/c1-17(2)9-13(3-8-24-17)10-22-4-6-23(7-5-22)16-14-15(19-11-18-14)20-12-21-16/h11-13H,3-10H2,1-2H3,(H,18,19,20,21)
• InChIKey: CYXNUAHNHJJBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperazin-1-yl}-9H-purine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.869509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6505365
• LogD (pH = 7.4): 0.068269305
• Log P: 1.1470098
• 摩尔折射率: 94.7281 cm^3
• 极化性: 36.200417 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.63
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3