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

• ChemBase编号: 775099
• 分子式: C15H20N8OS
• 平均质量: 360.4373
• 单一同位素质量: 360.1480783
• SMILES: c12c(N3CCC(NCc4nc(no4)CSC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CSCc1noc(n1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8OS/c1-25-7-11-21-12(24-22-11)6-16-10-2-4-23(5-3-10)15-13-14(18-8-17-13)19-9-20-15/h8-10,16H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: QDDGAOAFGFAHBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.066414
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9504681
• LogD (pH = 7.4): 0.48055464
• Log P: 0.841369
• 摩尔折射率: 98.1442 cm^3
• 极化性: 36.67441 Å^3
• 极化表面积: 108.65 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: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.7
• 极化表面积: 108.65 Å^2
• 可自由旋转的化学键: 6