1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 860816
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(N2CCN(C(=O)CSc3nc(n[nH]3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H21N7OS/c1-10-8-11(2)17-14(16-10)22-6-4-21(5-7-22)13(23)9-24-15-18-12(3)19-20-15/h8H,4-7,9H2,1-3H3,(H,18,19,20)
• InChIKey: AGNBDBRNLJXFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4,6-dimethyl-2-(4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 8.308898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1206981
• LogD (pH = 7.4): 1.1820889
• Log P: 1.2327185
• 摩尔折射率: 95.9658 cm^3
• 极化性: 35.14393 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.14
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4