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

• ChemBase编号: 759475
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCC1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H27N9/c1-26-15(11-27-7-3-2-4-8-27)24-25-18(26)14-5-9-28(10-6-14)19-16-17(21-12-20-16)22-13-23-19/h12-14H,2-11H2,1H3,(H,20,21,22,23)
• InChIKey: HHXURGLBLPCYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.991146
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.77743196
• LogD (pH = 7.4): 0.5552064
• Log P: 0.8084077
• 摩尔折射率: 110.6438 cm^3
• 极化性: 40.88463 Å^3
• 极化表面积: 91.65 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: 2.02
• LOG S: -2.7
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4