1-[2-(4-aminopyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

• ChemBase编号: 278119
• 分子式: C17H19Cl2N7O2
• 平均质量: 424.28446
• 单一同位素质量: 423.09772824
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(c3nc(ccn3)N)CC2)ccc1.Cl.Cl
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C17H17N7O2.2ClH/c1-10-15(16(25)26)21-22-24(10)13-4-2-3-11-9-23(8-6-12(11)13)17-19-7-5-14(18)20-17;;/h2-5,7H,6,8-9H2,1H3,(H,25,26)(H2,18,19,20);2*1H
• InChIKey: MJRGJIYSGTXBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-aminopyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride
• IUPAC传统名: 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-1,2,3-triazole-4-carboxylic acid dihydrochloride
• 别名: 1-[2-(4-aminopyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD19982502
• PubChem SID: 164334029
• PubChem CID: 54594825

理论计算性质

• Acid pKa: 2.8477163
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.602855
• LogD (pH = 7.4): 0.15295061
• Log P: 0.61140233
• 摩尔折射率: 98.7856 cm^3
• 极化性: 35.46351 Å^3
• 极化表面积: 123.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.804

产品相关信息

• 纯度: 95%