1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 542228
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(C2CN(C(=O)CSc3ncccn3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CSc1ncccn1)C
• InChI: InChI=1S/C18H26N6OS/c1-22(2)11-12-23-10-8-19-17(23)15-5-3-9-24(13-15)16(25)14-26-18-20-6-4-7-21-18/h4,6-8,10,15H,3,5,9,11-14H2,1-2H3
• InChIKey: KQELJSLVBYPIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(pyrimidin-2-ylthio)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 18.726353
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6485255
• LogD (pH = 7.4): -0.6929877
• Log P: 0.8363225
• 摩尔折射率: 105.2285 cm^3
• 极化性: 40.214706 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7