6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine

• ChemBase编号: 715054
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H22N8/c1-2-12-3-4-13(19-9-12)10-24-5-7-25(8-6-24)16-14-15(21-11-20-14)22-17(18)23-16/h3-4,9,11H,2,5-8,10H2,1H3,(H3,18,20,21,22,23)
• InChIKey: HDWGIRDGSZFHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine
• IUPAC传统名: 6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine
• 别名: 6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.763619
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7204029
• LogD (pH = 7.4): 1.5546702
• Log P: 1.6491994
• 摩尔折射率: 98.5997 cm^3
• 极化性: 36.776676 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -0.51
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4