6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 613443
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H21N7/c1-9-4-2-3-5-21(9)10-6-20(7-10)13-11-12(17-8-16-11)18-14(15)19-13/h8-10H,2-7H2,1H3,(H3,15,16,17,18,19)
• InChIKey: FYHAJJMXGVVKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-9H-purin-2-amine
• IUPAC传统名: 6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-9H-purin-2-amine
• 别名: 6-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.721171
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2618673
• LogD (pH = 7.4): 0.50927293
• Log P: 1.2856894
• 摩尔折射率: 83.255 cm^3
• 极化性: 31.117788 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.14
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2