N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 445757
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c12c(N3CCC(CC3)NCCOc3nonc3C)ncnc1[nH]cn2
• Canonical SMILES: Cc1nonc1OCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O2/c1-10-15(22-25-21-10)24-7-4-16-11-2-5-23(6-3-11)14-12-13(18-8-17-12)19-9-20-14/h8-9,11,16H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: KSOICGMDFAIULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.956759
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.2453003
• LogD (pH = 7.4): -1.9085556
• Log P: -0.40532917
• 摩尔折射率: 92.3117 cm^3
• 极化性: 34.253727 Å^3
• 极化表面积: 117.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.63
• 极化表面积: 117.88 Å^2
• 可自由旋转的化学键: 6