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

• ChemBase编号: 698894
• 分子式: C14H18N6OS2
• 平均质量: 350.46232
• 单一同位素质量: 350.09835123
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CSc1nnc(s1)C
• InChI: InChI=1S/C14H18N6OS2/c1-10-18-19-14(23-10)22-9-12(21)20-7-3-11(4-8-20)17-13-15-5-2-6-16-13/h2,5-6,11H,3-4,7-9H2,1H3,(H,15,16,17)
• InChIKey: WKCMHZRAGBGBFR-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-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
• 别名: N-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.025573635
• LogD (pH = 7.4): 0.028777948
• Log P: 0.028818972
• 摩尔折射率: 94.235 cm^3
• 极化性: 34.48267 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.77
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5