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

• ChemBase编号: 450722
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c12c(N3CC(Cn4nnc(c4)C4CC4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: C1CC(Cn2nnc(c2)C2CC2)CN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8/c1-2-11(7-24-8-13(21-22-24)12-3-4-12)6-23(5-1)16-14-15(18-9-17-14)19-10-20-16/h8-12H,1-7H2,(H,17,18,19,20)
• InChIKey: YRKCORCRKRDBKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5645015
• LogD (pH = 7.4): 1.6713288
• Log P: 1.6761477
• 摩尔折射率: 101.8188 cm^3
• 极化性: 33.84316 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.77
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4