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

• ChemBase编号: 657980
• 分子式: C17H20N10
• 平均质量: 364.4077
• 单一同位素质量: 364.18724069
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cncc1
• InChI: InChI=1S/C17H20N10/c1-25-13(8-26-7-4-18-11-26)23-24-16(25)12-2-5-27(6-3-12)17-14-15(20-9-19-14)21-10-22-17/h4,7,9-12H,2-3,5-6,8H2,1H3,(H,19,20,21,22)
• InChIKey: JPDOLFONPYHECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.79599345
• LogD (pH = 7.4): -0.2955134
• Log P: -0.15367602
• 摩尔折射率: 102.4232 cm^3
• 极化性: 37.237526 Å^3
• 极化表面积: 106.23 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.27
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4