1-(9H-purin-6-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 392205
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c12c(N3CCC(NC(Cc4nccnc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cc1nccnc1)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H22N8/c1-12(8-14-9-18-4-5-19-14)24-13-2-6-25(7-3-13)17-15-16(21-10-20-15)22-11-23-17/h4-5,9-13,24H,2-3,6-8H2,1H3,(H,20,21,22,23)
• InChIKey: YESHVFZNUYSHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-purin-6-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(9H-purin-6-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidin-4-amine
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.114508
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2423613
• LogD (pH = 7.4): -2.2609136
• Log P: -0.46261716
• 摩尔折射率: 95.3787 cm^3
• 极化性: 36.595444 Å^3
• 极化表面积: 95.51 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: 2
• Log P: 0.58
• LOG S: -1.16
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5