N-[2-(ethylsulfanyl)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 318660
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1c(N2CCN(C(=O)Nc3c(SCC)cccc3)CC2)nccc1OC
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C18H23N5O2S/c1-3-26-15-7-5-4-6-14(15)20-18(24)23-12-10-22(11-13-23)17-19-9-8-16(21-17)25-2/h4-9H,3,10-13H2,1-2H3,(H,20,24)
• InChIKey: DUDUQCYTIFOKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.438658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.088937
• LogD (pH = 7.4): 3.1356757
• Log P: 3.1363115
• 摩尔折射率: 106.8834 cm^3
• 极化性: 39.34814 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.63
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5