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

• ChemBase编号: 753665
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(N3CC(c4n(ccn4)Cc4ccncc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1nc[nH]2)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N8/c1-2-15(18-21-7-9-27(18)10-14-3-5-20-6-4-14)11-26(8-1)19-16-17(23-12-22-16)24-13-25-19/h3-7,9,12-13,15H,1-2,8,10-11H2,(H,22,23,24,25)
• InChIKey: FPPBMDVEIHYKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.974885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2639975
• LogD (pH = 7.4): 1.3479933
• Log P: 1.5666382
• 摩尔折射率: 102.7176 cm^3
• 极化性: 38.604565 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: 1.32
• LOG S: -1.66
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4