4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 347118
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-2-25-19-20-12-17(13-21-19)14-22-10-11-23(18(24)15-22)9-8-16-6-4-3-5-7-16/h3-7,12-13H,2,8-11,14-15H2,1H3
• InChIKey: CHYSZZGOFLIDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.425463
• LogD (pH = 7.4): 2.5099764
• Log P: 2.5111675
• 摩尔折射率: 103.8665 cm^3
• 极化性: 39.786976 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7