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

• ChemBase编号: 431044
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Nc1nc(N2CC(C2)Oc2ccccc2C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H16N6O/c1-9-4-2-3-5-11(9)22-10-6-21(7-10)14-12-13(18-8-17-12)19-15(16)20-14/h2-5,8,10H,6-7H2,1H3,(H3,16,17,18,19,20)
• InChIKey: VCRBNNFYFFFPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.702982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.301213
• LogD (pH = 7.4): 2.2995827
• Log P: 2.3015304
• 摩尔折射率: 84.2685 cm^3
• 极化性: 31.309853 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.45
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3