6-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

• ChemBase编号: 433331
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12c(N3CCC(Cn4nnc(c4)c4cscc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1scc(c1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H18N8S/c1-4-24(17-15-16(19-10-18-15)20-11-21-17)5-2-12(1)7-25-8-14(22-23-25)13-3-6-26-9-13/h3,6,8-12H,1-2,4-5,7H2,(H,18,19,20,21)
• InChIKey: YNTUOZKMVHMPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine
• 别名: 6-(4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 88.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.840517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4248602
• LogD (pH = 7.4): 2.5321095
• Log P: 2.5369422
• 摩尔折射率: 111.7969 cm^3
• 极化性: 38.72564 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4