2-{[1-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]sulfanyl}-4,6-dimethylpyrimidine

• ChemBase编号: 447496
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: n1c([nH]nc1Cc1ccccc1)C(Sc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)SC(c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5S/c1-11-9-12(2)19-17(18-11)23-13(3)16-20-15(21-22-16)10-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,20,21,22)
• InChIKey: OHXVSQMLWCQRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[1-(5-benzyl-2H-1,2,4-triazol-3-yl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
• 别名: 2-{[1-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]thio}-4,6-dimethylpyrimidine

理论计算性质

JChem

• Acid pKa: 7.6361423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7340221
• LogD (pH = 7.4): 3.548857
• Log P: 3.7406938
• 摩尔折射率: 95.3991 cm^3
• 极化性: 35.69868 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5