6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

• ChemBase编号: 794001
• 分子式: C18H22N10
• 平均质量: 378.43428
• 单一同位素质量: 378.20289075
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cncc1
• InChI: InChI=1S/C18H22N10/c1-2-28-14(9-26-8-5-19-12-26)24-25-17(28)13-3-6-27(7-4-13)18-15-16(21-10-20-15)22-11-23-18/h5,8,10-13H,2-4,6-7,9H2,1H3,(H,20,21,22,23)
• InChIKey: KWPNEMHMPFRFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.935405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.43913862
• LogD (pH = 7.4): 0.061295934
• Log P: 0.20313194
• 摩尔折射率: 107.1718 cm^3
• 极化性: 39.072033 Å^3
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.83
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 5