2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 659121
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CSc1nnc(s1)C
• InChI: InChI=1S/C14H17N5O2S2/c1-10-17-18-14(23-10)22-9-12(20)19-7-3-11(4-8-19)21-13-15-5-2-6-16-13/h2,5-6,11H,3-4,7-9H2,1H3
• InChIKey: AKQWAIWVSXQYOP-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-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 2-[(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.757137
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39835703
• LogD (pH = 7.4): 0.39836943
• Log P: 0.39836958
• 摩尔折射率: 90.5044 cm^3
• 极化性: 34.05089 Å^3
• 极化表面积: 81.1 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: -0.21
• LOG S: -2.9
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5