N-ethyl-2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 353241
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c1(ncc(CN2CCN(CC(=O)NCC)CC2)cn1)SC
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C14H23N5OS/c1-3-15-13(20)11-19-6-4-18(5-7-19)10-12-8-16-14(21-2)17-9-12/h8-9H,3-7,10-11H2,1-2H3,(H,15,20)
• InChIKey: FLUNXQFJWIZTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[2-(methylthio)-5-pyrimidinyl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.294114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73896456
• LogD (pH = 7.4): 0.33227617
• Log P: 0.3967797
• 摩尔折射率: 87.5721 cm^3
• 极化性: 33.562977 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.74
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6