2-(ethylsulfanyl)-5-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 536649
• 分子式: C15H22N6O2S2
• 平均质量: 382.50418
• 单一同位素质量: 382.12456597
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)c2cnc(nc2)SCC)CCC1)C
• Canonical SMILES: CCSc1ncc(cn1)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O2S2/c1-3-24-15-16-7-13(8-17-15)14-11-20(19-18-14)9-12-5-4-6-21(10-12)25(2,22)23/h7-8,11-12H,3-6,9-10H2,1-2H3
• InChIKey: GEOLUPMWEDUOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-(ethylthio)-5-(1-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9407162
• LogD (pH = 7.4): 0.94072515
• Log P: 0.94072527
• 摩尔折射率: 110.2921 cm^3
• 极化性: 39.68836 Å^3
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.04
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 5