N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-9H-purin-6-amine

• ChemBase编号: 515864
• 分子式: C11H12N6S
• 平均质量: 260.31818
• 单一同位素质量: 260.08441541
• SMILES: c12c(NC(c3nc(cs3)C)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1csc(n1)C(Nc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H12N6S/c1-6-3-18-11(16-6)7(2)17-10-8-9(13-4-12-8)14-5-15-10/h3-5,7H,1-2H3,(H2,12,13,14,15,17)
• InChIKey: IFVYPQIMHOTRPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8016884
• LogD (pH = 7.4): 0.9221292
• Log P: 0.92725813
• 摩尔折射率: 70.3261 cm^3
• 极化性: 26.179377 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: 1.28
• LOG S: -2.19
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3