2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-methyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 559551
• 分子式: C13H22N4OS2
• 平均质量: 314.46998
• 单一同位素质量: 314.12350334
• SMILES: s1c(nnc1C)SCC(=O)N1CC(N(CC1)C(C)C)C
• Canonical SMILES: O=C(N1CCN(C(C1)C)C(C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C13H22N4OS2/c1-9(2)17-6-5-16(7-10(17)3)12(18)8-19-13-15-14-11(4)20-13/h9-10H,5-8H2,1-4H3
• InChIKey: OHMMHDYZVHYQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-methyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-isopropyl-3-methylpiperazin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 1-isopropyl-2-methyl-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 18.730314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8115321
• LogD (pH = 7.4): 0.7547448
• Log P: 1.0279603
• 摩尔折射率: 85.5462 cm^3
• 极化性: 32.53724 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4