1-(4-ethylpiperazin-1-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 379077
• 分子式: C20H33N5OS
• 平均质量: 391.57392
• 单一同位素质量: 391.2405817
• SMILES: N1(C(=O)CCC2CCN(Cc3cnc(nc3)SC)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H33N5OS/c1-3-23-10-12-25(13-11-23)19(26)5-4-17-6-8-24(9-7-17)16-18-14-21-20(27-2)22-15-18/h14-15,17H,3-13,16H2,1-2H3
• InChIKey: NQEZELQELBZHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propan-1-one
• 别名: 5-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1647372
• LogD (pH = 7.4): 1.1020119
• Log P: 1.8487532
• 摩尔折射率: 113.9422 cm^3
• 极化性: 43.88036 Å^3
• 极化表面积: 52.57 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: 2.02
• LOG S: -1.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5