2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 471080
• 分子式: C14H18N6OS2
• 平均质量: 350.46232
• 单一同位素质量: 350.09835123
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)CSc1nnc(s1)N
• InChI: InChI=1S/C14H18N6OS2/c1-9-6-16-8-17-12(9)10-2-4-20(5-3-10)11(21)7-22-14-19-18-13(15)23-14/h6,8,10H,2-5,7H2,1H3,(H2,15,18)
• InChIKey: YHRFYTBXEWKBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 5-({2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71409965
• LogD (pH = 7.4): 0.71412504
• Log P: 0.7141254
• 摩尔折射率: 93.7361 cm^3
• 极化性: 34.47786 Å^3
• 极化表面积: 97.89 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: 0.98
• LOG S: -2.59
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 4