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

• ChemBase编号: 501972
• 分子式: C16H19N11
• 平均质量: 365.39576
• 单一同位素质量: 365.18248966
• SMILES: c1(n(c(nn1)C1CCN(c2c3c([nH]cn3)ncn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1cncn1
• InChI: InChI=1S/C16H19N11/c1-25-12(6-27-10-17-7-22-27)23-24-15(25)11-2-4-26(5-3-11)16-13-14(19-8-18-13)20-9-21-16/h7-11H,2-6H2,1H3,(H,18,19,20,21)
• InChIKey: RQAVBESDJCPBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-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-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-9H-purine
• 别名: 6-{4-[4-methyl-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): -0.6305389
• LogD (pH = 7.4): -0.52239877
• Log P: -0.51754165
• 摩尔折射率: 112.6492 cm^3
• 极化性: 36.381718 Å^3
• 极化表面积: 119.12 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: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 4