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

• ChemBase编号: 726080
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H19N7OS/c1-10-17-14(20-19-10)23-9-12(22)21-7-3-11(4-8-21)18-13-15-5-2-6-16-13/h2,5-6,11H,3-4,7-9H2,1H3,(H,15,16,18)(H,17,19,20)
• InChIKey: IGOVYHYHJJCLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
• 别名: N-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.308702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3884046
• LogD (pH = 7.4): 0.34322312
• Log P: 0.39229265
• 摩尔折射率: 91.949 cm^3
• 极化性: 33.46265 Å^3
• 极化表面积: 99.69 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: 2
• Log P: 0.22
• LOG S: -3.13
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5