6-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-9H-purine

• ChemBase编号: 609806
• 分子式: C18H22N10
• 平均质量: 378.43428
• 单一同位素质量: 378.20289075
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc2c1nc[nH]2)Cn1ccnc1C
• InChI: InChI=1S/C18H22N10/c1-12-19-5-8-28(12)9-14-24-25-17(26(14)2)13-3-6-27(7-4-13)18-15-16(21-10-20-15)22-11-23-18/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3,(H,20,21,22,23)
• InChIKey: ZSZYQYNKGXNWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-9H-purine
• IUPAC传统名: 6-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-9H-purine
• 别名: 6-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-9H-purine

理论计算性质

JChem

• Acid pKa: 10.117434
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1527143
• LogD (pH = 7.4): -0.42973068
• Log P: -0.030611286
• 摩尔折射率: 106.8639 cm^3
• 极化性: 38.996822 Å^3
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 4