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

• ChemBase编号: 608756
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(N3CCC(c4n(Cc5cnccc5)ccn4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-2-14(10-20-5-1)11-27-9-6-21-18(27)15-3-7-26(8-4-15)19-16-17(23-12-22-16)24-13-25-19/h1-2,5-6,9-10,12-13,15H,3-4,7-8,11H2,(H,22,23,24,25)
• InChIKey: GMMWHASRLLTGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.002357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18041763
• LogD (pH = 7.4): 1.1554393
• Log P: 1.4107307
• 摩尔折射率: 102.8716 cm^3
• 极化性: 38.606575 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: 1.29
• LOG S: -1.63
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4