6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 652884
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12c(N3CC(c4n(Cc5ncsc5)ccn4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1nc[nH]2)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18N8S/c1-2-12(16-18-3-5-25(16)7-13-8-26-11-23-13)6-24(4-1)17-14-15(20-9-19-14)21-10-22-17/h3,5,8-12H,1-2,4,6-7H2,(H,19,20,21,22)
• InChIKey: RJZCQRNSCHSWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.967017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4946914
• LogD (pH = 7.4): 1.3191513
• Log P: 1.5245752
• 摩尔折射率: 99.5607 cm^3
• 极化性: 37.306133 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: 1.03
• LOG S: -2.74
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4