1-(9H-purin-6-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 750662
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12c(N3CCC(NCc4cc(no4)c4ncccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(nc1)c1noc(c1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8O/c1-2-6-20-15(3-1)16-9-14(28-26-16)10-21-13-4-7-27(8-5-13)19-17-18(23-11-22-17)24-12-25-19/h1-3,6,9,11-13,21H,4-5,7-8,10H2,(H,22,23,24,25)
• InChIKey: SIVRWEXWUHNZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-purin-6-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(9H-purin-6-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-amine
• 别名: 1-(9H-purin-6-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.854623
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5619856
• LogD (pH = 7.4): 0.25198433
• Log P: 1.1163274
• 摩尔折射率: 104.6513 cm^3
• 极化性: 40.8238 Å^3
• 极化表面积: 108.65 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: 2
• Log P: 0.77
• LOG S: -1.59
• 极化表面积: 108.65 Å^2
• 可自由旋转的化学键: 5