6-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 585230
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(N3CC(c4n(ccn4)CC4CCC4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H23N7/c1-3-13(4-1)9-25-8-6-19-17(25)14-5-2-7-24(10-14)18-15-16(21-11-20-15)22-12-23-18/h6,8,11-14H,1-5,7,9-10H2,(H,20,21,22,23)
• InChIKey: KEQQVJJDYLNTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.979155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2421104
• LogD (pH = 7.4): 2.0624661
• Log P: 2.2849834
• 摩尔折射率: 96.8049 cm^3
• 极化性: 36.548096 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.79
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4