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

• ChemBase编号: 676465
• 分子式: C17H21N11
• 平均质量: 379.42234
• 单一同位素质量: 379.19813973
• SMILES: c1(n(c(nn1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cncn1
• InChI: InChI=1S/C17H21N11/c1-2-28-13(7-27-11-18-8-23-27)24-25-16(28)12-3-5-26(6-4-12)17-14-15(20-9-19-14)21-10-22-17/h8-12H,2-7H2,1H3,(H,19,20,21,22)
• InChIKey: XWCACLLRQCRJBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840522
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.27369654
• LogD (pH = 7.4): -0.16558988
• Log P: -0.16073368
• 摩尔折射率: 117.3978 cm^3
• 极化性: 38.212894 Å^3
• 极化表面积: 119.12 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: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.28
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 5