N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-9H-purin-6-amine

• ChemBase编号: 394425
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c1(nc(sc1C)C)C(Nc1c2c([nH]cn2)ncn1)C
• Canonical SMILES: Cc1sc(c(n1)C(Nc1ncnc2c1nc[nH]2)C)C
• InChI: InChI=1S/C12H14N6S/c1-6(9-7(2)19-8(3)18-9)17-12-10-11(14-4-13-10)15-5-16-12/h4-6H,1-3H3,(H2,13,14,15,16,17)
• InChIKey: QSNYOUBEXNPHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-9H-purin-6-amine
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-9H-purin-6-amine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.864057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4431138
• LogD (pH = 7.4): 1.5678649
• Log P: 1.5731189
• 摩尔折射率: 75.3824 cm^3
• 极化性: 27.93482 Å^3
• 极化表面积: 79.38 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: 1.73
• LOG S: -2.67
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3